cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

C33H38FN3O3 — CID 53326275

IUPACcis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C33H38FN3O3/c1-24(38)35-32(26-7-5-4-6-8-26)17-19-37(20-18-32)23-28-21-33(28,27-11-15-30(40-3)16-12-27)31(39)36(2)22-25-9-13-29(34)14-10-25/h4-16,28H,17-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1
InChIKeyPYWFDBJXAYACSN-QPQHGXMVSA-N
MW543.68 g/mol
LogP4.88
Rot. Bonds9

About cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide (PubChem CID 53326275) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
PubChem CID53326275
Molecular FormulaC33H38FN3O3
Molecular Weight543.68 g/mol
Exact Mass543.29
IUPAC Namecis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C33H38FN3O3/c1-24(38)35-32(26-7-5-4-6-8-26)17-19-37(20-18-32)23-28-21-33(28,27-11-15-30(40-3)16-12-27)31(39)36(2)22-25-9-13-29(34)14-10-25/h4-16,28H,17-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1
InChIKeyPYWFDBJXAYACSN-QPQHGXMVSA-N
XLogP4.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-Benzyl-4-piperidinyl)-2-(4-methoxyphenyl)acetamide
CID 3296345
1-[4-[(3,5-Ditert-butyl-4-methoxyphenyl)methyl]piperazin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 10393880
8-[2-(4-Fluoro-phenyl)-cyclohexyl]-4-(4-methoxy-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 21082577
1-[N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-L-leucyl-O-(phenylmethyl)-L-tyrosyl]piperidine
CID 44296401
Bn(4-tBu)-N(Me)Leu-Tyr(Bn)-piperazino(4-Me)
CID 44296780
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 44296817
(S)-N-(3-(4-(2-(4-methoxyphenyl)acetamido)piperidin-1-yl)-1-phenylpropyl)cyclobutanecarboxamide
CID 44590584
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-(4-fluorobenzyl)-1-(3-methoxyphenyl)-N-methylcyclopropanecarboxamide
CID 53321002
1-(4-tert-butylbenzoyl)-N-[2-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide
CID 1078674
1-(4-fluorobenzoyl)-N-[2-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide
CID 1327336
N-[3-(2,6-Dimethyl-piperidin-1-yl)-propyl]-2,2-bis-(4-methoxy-phenyl)-acetamide
CID 10093851
N-(3,4-difluorobenzyl)-3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}propanamide
CID 16191730

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide (CID 53326275) is cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide is COc1ccc([C@]2(C(=O)N(C)Cc3ccc(F)cc3)C[C@H]2CN2CCC(NC(C)=O)(c3ccccc3)CC2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
The InChIKey is PYWFDBJXAYACSN-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-24(38)35-32(26-7-5-4-6-8-26)17-19-37(20-18-32)23-28-21-33(28,27-11-15-30(40-3)16-12-27)31(39)36(2)22-25-9-13-29(34)14-10-25/h4-16,28H,17-23H2,1-3H3,(H,35,38)/t28-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53326275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).