N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

C22H20ClF6N3O2 — CID 86757903

IUPACN-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H20ClF6N3O2/c23-17-3-1-13(2-4-17)11-32-6-5-18(12-32)31-19(33)10-30-20(34)14-7-15(21(24,25)26)9-16(8-14)22(27,28)29/h1-4,7-9,18H,5-6,10-12H2,(H,30,34)(H,31,33)/t18-/m0/s1
InChIKeyBECBPYWJVPDNEC-SFHVURJKSA-N
MW507.86 g/mol
LogP4.50
Rot. Bonds6

About N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86757903) has the molecular formula C22H20ClF6N3O2 and a molecular weight of 507.86 g/mol. Its IUPAC name is N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID86757903
Molecular FormulaC22H20ClF6N3O2
Molecular Weight507.86 g/mol
Exact Mass507.11
IUPAC NameN-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H20ClF6N3O2/c23-17-3-1-13(2-4-17)11-32-6-5-18(12-32)31-19(33)10-30-20(34)14-7-15(21(24,25)26)9-16(8-14)22(27,28)29/h1-4,7-9,18H,5-6,10-12H2,(H,30,34)(H,31,33)/t18-/m0/s1
InChIKeyBECBPYWJVPDNEC-SFHVURJKSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.86
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 18426147
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
CID 50925073
N-[2-[[(3R)-1-[2-[1-(4-chlorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46842233
N-[2-oxo-2-[[(3R)-1-[2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46840540
N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 8590133
N-[2-(cyclobutylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 91363286
2-amino-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 54551711
2,2,2-trifluoroethyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 78904741
N-[2-oxo-2-[[(3R)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 508875
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide (CID 86757903) is N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is O=C(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BECBPYWJVPDNEC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClF6N3O2/c23-17-3-1-13(2-4-17)11-32-6-5-18(12-32)31-19(33)10-30-20(34)14-7-15(21(24,25)26)9-16(8-14)22(27,28)29/h1-4,7-9,18H,5-6,10-12H2,(H,30,34)(H,31,33)/t18-/m0/s1.
What are the key properties of N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 507.86 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86757903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).