cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide

C33H39FN4O2 — CID 67423837

IUPACcis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccccc2)CC1
InChIInChI=1S/C33H39FN4O2/c1-36(2)31(40)35-32(26-10-6-4-7-11-26)18-20-38(21-19-32)24-28-22-33(28,27-12-8-5-9-13-27)30(39)37(3)23-25-14-16-29(34)17-15-25/h4-17,28H,18-24H2,1-3H3,(H,35,40)/t28-,33+/m0/s1
InChIKeyXKXHGHGSJRKGMY-QPQHGXMVSA-N
MW542.70 g/mol
LogP5.00
Rot. Bonds8

About cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide (PubChem CID 67423837) has the molecular formula C33H39FN4O2 and a molecular weight of 542.70 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
PubChem CID67423837
Molecular FormulaC33H39FN4O2
Molecular Weight542.70 g/mol
Exact Mass542.31
IUPAC Namecis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccccc2)CC1
InChIInChI=1S/C33H39FN4O2/c1-36(2)31(40)35-32(26-10-6-4-7-11-26)18-20-38(21-19-32)24-28-22-33(28,27-12-8-5-9-13-27)30(39)37(3)23-25-14-16-29(34)17-15-25/h4-17,28H,18-24H2,1-3H3,(H,35,40)/t28-,33+/m0/s1
InChIKeyXKXHGHGSJRKGMY-QPQHGXMVSA-N
XLogP5.00
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzyl-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423141
N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 67422420
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 11713642
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 53320999
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
CID 67421707
2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
CID 68768689
1,1-dimethyl-3-[4-phenyl-1-[[(1R,2S)-2-phenylcyclopropyl]methyl]piperidin-4-yl]urea
CID 67422842
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
1,1-dimethyl-3-(1-phenylcyclopropyl)urea
CID 11217964
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide (CID 67423837) is cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide is CN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)N(C)Cc2ccc(F)cc2)c2ccccc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide?
The InChIKey is XKXHGHGSJRKGMY-QPQHGXMVSA-N. The full InChI is InChI=1S/C33H39FN4O2/c1-36(2)31(40)35-32(26-10-6-4-7-11-26)18-20-38(21-19-32)24-28-22-33(28,27-12-8-5-9-13-27)30(39)37(3)23-25-14-16-29(34)17-15-25/h4-17,28H,18-24H2,1-3H3,(H,35,40)/t28-,33+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 67423837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).