N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate

C46H47F4N5O4S — CID 172618434

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate
SMILESCOc1ccc(CN[C@@H]2CCC(C(=O)OCc3ccccc3)[C@H](c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.O=CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C38H42N4O3S.C8H5F4NO/c1-26-40-36-23-33(19-21-37(36)41(26)2)46-42(3)31-15-12-29(13-16-31)35-22-30(39-24-27-10-17-32(44-4)18-11-27)14-20-34(35)38(43)45-25-28-8-6-5-7-9-28;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h5-13,15-19,21,23,30,34-35,39H,14,20,22,24-25H2,1-4H3;1-4H,(H,13,14)/t30-,34?,35+;/m1./s1
InChIKeyCKJYFPPRNRFDMD-ZQUSUOIYSA-N
MW841.97 g/mol
LogP10.23
Rot. Bonds13

About N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate

N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate (PubChem CID 172618434) has the molecular formula C46H47F4N5O4S and a molecular weight of 841.97 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate
PubChem CID172618434
Molecular FormulaC46H47F4N5O4S
Molecular Weight841.97 g/mol
Exact Mass841.33
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate
SMILESCOc1ccc(CN[C@@H]2CCC(C(=O)OCc3ccccc3)[C@H](c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.O=CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C38H42N4O3S.C8H5F4NO/c1-26-40-36-23-33(19-21-37(36)41(26)2)46-42(3)31-15-12-29(13-16-31)35-22-30(39-24-27-10-17-32(44-4)18-11-27)14-20-34(35)38(43)45-25-28-8-6-5-7-9-28;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h5-13,15-19,21,23,30,34-35,39H,14,20,22,24-25H2,1-4H3;1-4H,(H,13,14)/t30-,34?,35+;/m1./s1
InChIKeyCKJYFPPRNRFDMD-ZQUSUOIYSA-N
XLogP10.23
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.97
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate (CID 172618434) is N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate is COc1ccc(CN[C@@H]2CCC(C(=O)OCc3ccccc3)[C@H](c3ccc(N(C)Sc4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.O=CNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is CKJYFPPRNRFDMD-ZQUSUOIYSA-N. The full InChI is InChI=1S/C38H42N4O3S.C8H5F4NO/c1-26-40-36-23-33(19-21-37(36)41(26)2)46-42(3)31-15-12-29(13-16-31)35-22-30(39-24-27-10-17-32(44-4)18-11-27)14-20-34(35)38(43)45-25-28-8-6-5-7-9-28;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h5-13,15-19,21,23,30,34-35,39H,14,20,22,24-25H2,1-4H3;1-4H,(H,13,14)/t30-,34?,35+;/m1./s1.
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate?
N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 841.97 g/mol, XLogP of 10.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide;trans-benzyl (2R,4R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-4-[(4-methoxyphenyl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172618434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).