(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

C36H44Cl2F2N6O7 — CID 167544804

IUPAC(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESC.C.CCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H17ClFN3O5.C15H19ClFN3O2.2CH4/c20-16-8-3-13(10-17(16)21)22-18(25)12-2-1-9-23(11-12)19(26)29-15-6-4-14(5-7-15)24(27)28;1-2-18-15(22)20-7-3-4-10(9-20)14(21)19-11-5-6-12(16)13(17)8-11;;/h3-8,10,12H,1-2,9,11H2,(H,22,25);5-6,8,10H,2-4,7,9H2,1H3,(H,18,22)(H,19,21);2*1H4/t12-;10-;;/m00../s1
InChIKeyBQOKURWDXXOPNT-GVOXGFDXSA-N
MW781.69 g/mol
LogP8.37
Rot. Bonds7

About (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 167544804) has the molecular formula C36H44Cl2F2N6O7 and a molecular weight of 781.69 g/mol. Its IUPAC name is (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID167544804
Molecular FormulaC36H44Cl2F2N6O7
Molecular Weight781.69 g/mol
Exact Mass780.26
IUPAC Name(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESC.C.CCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H17ClFN3O5.C15H19ClFN3O2.2CH4/c20-16-8-3-13(10-17(16)21)22-18(25)12-2-1-9-23(11-12)19(26)29-15-6-4-14(5-7-15)24(27)28;1-2-18-15(22)20-7-3-4-10(9-20)14(21)19-11-5-6-12(16)13(17)8-11;;/h3-8,10,12H,1-2,9,11H2,(H,22,25);5-6,8,10H,2-4,7,9H2,1H3,(H,18,22)(H,19,21);2*1H4/t12-;10-;;/m00../s1
InChIKeyBQOKURWDXXOPNT-GVOXGFDXSA-N
XLogP8.37
TPSA163.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.69
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;nickel
CID 153400238
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
(4-nitrophenyl) (3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 166027308
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167622055
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide;(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethyl-1-N-methylpiperidine-1,3-dicarboxamide;(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-propylpiperidine-1,3-dicarboxamide;(3S)-3-N-(3-fluoro-4-methylphenyl)-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 167677135
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
(3S)-1-[2-(4-nitrophenoxy)acetyl]-N-phenylpiperidine-3-carboxamide
CID 25493170
(3S)-3-N-(3,4-dichlorophenyl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 51941064

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (CID 167544804) is (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is C.C.CCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is BQOKURWDXXOPNT-GVOXGFDXSA-N. The full InChI is InChI=1S/C19H17ClFN3O5.C15H19ClFN3O2.2CH4/c20-16-8-3-13(10-17(16)21)22-18(25)12-2-1-9-23(11-12)19(26)29-15-6-4-14(5-7-15)24(27)28;1-2-18-15(22)20-7-3-4-10(9-20)14(21)19-11-5-6-12(16)13(17)8-11;;/h3-8,10,12H,1-2,9,11H2,(H,22,25);5-6,8,10H,2-4,7,9H2,1H3,(H,18,22)(H,19,21);2*1H4/t12-;10-;;/m00../s1.
What are the key properties of (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 781.69 g/mol, XLogP of 8.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 167544804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).