cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane

C56H57Br2Cl3F6IN9P- — CID 160920311

IUPACcis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane
SMILESClc1ncc(Cl)c(C2=CCc3ccccc32)n1.FC(F)(F)[C@H](N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(Br)cc1.N[I-]C[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1.[H]/P=N/C
InChIInChI=1S/C27H25BrClF3N4.C15H20BrF3IN2.C13H8Cl2N2.CH4NP/c28-18-11-8-17(9-12-18)25(27(30,31)32)34-19-5-3-6-20(14-19)35-26-33-15-23(29)24(36-26)22-13-10-16-4-1-2-7-21(16)22;16-12-6-4-11(5-7-12)14(15(17,18)19)22-13-3-1-2-10(8-13)9-20-21;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;1-2-3/h1-2,4,7-9,11-13,15,19-20,25,34H,3,5-6,10,14H2,(H,33,35,36);4-7,10,13-14,22H,1-3,8-9,21H2;1-4,6-7H,5H2;3H,1H3/q;-1;;/t19-,20+,25+;10-,13+,14-;;/m01../s1
InChIKeyJSGTUMQNCLYWHV-LZHFWWHSSA-N
MW1394.17 g/mol
LogP13.37
Rot. Bonds12

About cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane

cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane (PubChem CID 160920311) has the molecular formula C56H57Br2Cl3F6IN9P- and a molecular weight of 1394.17 g/mol. Its IUPAC name is cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane.

Molecular Properties

Compound Namecis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane
PubChem CID160920311
Molecular FormulaC56H57Br2Cl3F6IN9P-
Molecular Weight1394.17 g/mol
Exact Mass1390.09
IUPAC Namecis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane
SMILESClc1ncc(Cl)c(C2=CCc3ccccc32)n1.FC(F)(F)[C@H](N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(Br)cc1.N[I-]C[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1.[H]/P=N/C
InChIInChI=1S/C27H25BrClF3N4.C15H20BrF3IN2.C13H8Cl2N2.CH4NP/c28-18-11-8-17(9-12-18)25(27(30,31)32)34-19-5-3-6-20(14-19)35-26-33-15-23(29)24(36-26)22-13-10-16-4-1-2-7-21(16)22;16-12-6-4-11(5-7-12)14(15(17,18)19)22-13-3-1-2-10(8-13)9-20-21;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;1-2-3/h1-2,4,7-9,11-13,15,19-20,25,34H,3,5-6,10,14H2,(H,33,35,36);4-7,10,13-14,22H,1-3,8-9,21H2;1-4,6-7H,5H2;3H,1H3/q;-1;;/t19-,20+,25+;10-,13+,14-;;/m01../s1
InChIKeyJSGTUMQNCLYWHV-LZHFWWHSSA-N
XLogP13.37
TPSA126.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.17
LogP ≤ 513.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane?
The IUPAC name of cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane (CID 160920311) is cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane.
What is the SMILES notation for cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane?
The canonical SMILES for cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane is Clc1ncc(Cl)c(C2=CCc3ccccc32)n1.FC(F)(F)[C@H](N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)C1)c1ccc(Br)cc1.N[I-]C[C@@H]1CCC[C@H](N[C@H](c2ccc(Br)cc2)C(F)(F)F)C1.[H]/P=N/C.
What is the InChIKey of cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane?
The InChIKey is JSGTUMQNCLYWHV-LZHFWWHSSA-N. The full InChI is InChI=1S/C27H25BrClF3N4.C15H20BrF3IN2.C13H8Cl2N2.CH4NP/c28-18-11-8-17(9-12-18)25(27(30,31)32)34-19-5-3-6-20(14-19)35-26-33-15-23(29)24(36-26)22-13-10-16-4-1-2-7-21(16)22;16-12-6-4-11(5-7-12)14(15(17,18)19)22-13-3-1-2-10(8-13)9-20-21;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;1-2-3/h1-2,4,7-9,11-13,15,19-20,25,34H,3,5-6,10,14H2,(H,33,35,36);4-7,10,13-14,22H,1-3,8-9,21H2;1-4,6-7H,5H2;3H,1H3/q;-1;;/t19-,20+,25+;10-,13+,14-;;/m01../s1.
What are the key properties of cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane?
cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane has a molecular weight of 1394.17 g/mol, XLogP of 13.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(aminoiodanuidylmethyl)-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]cyclohexan-1-amine;cis-(1S,3R)-1-N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methyliminophosphane is sourced from PubChem (CID 160920311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).