N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide

C24H27ClF3N5O3 — CID 54421132

IUPACN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClF3N5O3/c1-2-29-23(36)32-20-8-5-16(24(26,27)28)11-19(20)22(35)30-12-21(34)31-18-9-10-33(14-18)13-15-3-6-17(25)7-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,30,35)(H,31,34)(H2,29,32,36)/t18-/m1/s1
InChIKeyWAWKZNTXANQVMS-GOSISDBHSA-N
MW525.96 g/mol
LogP3.62
Rot. Bonds8

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

N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 54421132) has the molecular formula C24H27ClF3N5O3 and a molecular weight of 525.96 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID54421132
Molecular FormulaC24H27ClF3N5O3
Molecular Weight525.96 g/mol
Exact Mass525.18
IUPAC NameN-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H27ClF3N5O3/c1-2-29-23(36)32-20-8-5-16(24(26,27)28)11-19(20)22(35)30-12-21(34)31-18-9-10-33(14-18)13-15-3-6-17(25)7-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,30,35)(H,31,34)(H2,29,32,36)/t18-/m1/s1
InChIKeyWAWKZNTXANQVMS-GOSISDBHSA-N
XLogP3.62
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.96
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54546715
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 54205273
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 18426147
N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
CID 86952550
tert-butyl N-[2-[[2-[[(3R)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 69212304
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68827232
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 54421132) is N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide is CCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is WAWKZNTXANQVMS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27ClF3N5O3/c1-2-29-23(36)32-20-8-5-16(24(26,27)28)11-19(20)22(35)30-12-21(34)31-18-9-10-33(14-18)13-15-3-6-17(25)7-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3,(H,30,35)(H,31,34)(H2,29,32,36)/t18-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 525.96 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 54421132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).