chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

C29H37Cl3F2N4O6 — CID 167622055

IUPACchloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESC.CC(=O)OCl.COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCCNC1
InChIInChI=1S/C14H16ClFN2O3.C12H14ClFN2O.C2H3ClO2.CH4/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10;13-10-4-3-9(6-11(10)14)16-12(17)8-2-1-5-15-7-8;1-2(4)5-3;/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19);3-4,6,8,15H,1-2,5,7H2,(H,16,17);1H3;1H4/t9-;8-;;/m00../s1
InChIKeyMOSZXRZYADMVAC-FTESIAPGSA-N
MW681.99 g/mol
LogP6.65
Rot. Bonds4

About chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 167622055) has the molecular formula C29H37Cl3F2N4O6 and a molecular weight of 681.99 g/mol. Its IUPAC name is chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namechloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID167622055
Molecular FormulaC29H37Cl3F2N4O6
Molecular Weight681.99 g/mol
Exact Mass680.17
IUPAC Namechloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
SMILESC.CC(=O)OCl.COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCCNC1
InChIInChI=1S/C14H16ClFN2O3.C12H14ClFN2O.C2H3ClO2.CH4/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10;13-10-4-3-9(6-11(10)14)16-12(17)8-2-1-5-15-7-8;1-2(4)5-3;/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19);3-4,6,8,15H,1-2,5,7H2,(H,16,17);1H3;1H4/t9-;8-;;/m00../s1
InChIKeyMOSZXRZYADMVAC-FTESIAPGSA-N
XLogP6.65
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.99
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-N-(4-chloro-3-fluorophenyl)-1-N-methylpiperidine-1,3-dicarboxamide
CID 166027295
ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate;nickel
CID 153400255
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
methyl 3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 146337052
(3R)-N-(4-chloro-3-methoxyphenyl)piperidine-3-carboxamide
CID 107621709
(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-ethylpiperidine-1,3-dicarboxamide;methane;(4-nitrophenyl) (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 167544804
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
2-fluoro-4-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
CID 107795041
(3S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 81118449
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
N-(3-chloro-4-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344299

Frequently Asked Questions

What is the IUPAC name of chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 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) is chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is C.CC(=O)OCl.COC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(F)c2)C1.O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCCNC1.
What is the InChIKey of chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is MOSZXRZYADMVAC-FTESIAPGSA-N. The full InChI is InChI=1S/C14H16ClFN2O3.C12H14ClFN2O.C2H3ClO2.CH4/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10;13-10-4-3-9(6-11(10)14)16-12(17)8-2-1-5-15-7-8;1-2(4)5-3;/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19);3-4,6,8,15H,1-2,5,7H2,(H,16,17);1H3;1H4/t9-;8-;;/m00../s1.
What are the key properties of chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate?
chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 681.99 g/mol, XLogP of 6.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro acetate;(3S)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide;methane;methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 167622055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).