(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide

C21H22ClF3N4O2 — CID 39964646

IUPAC(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)N[C@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1Cl
InChIInChI=1S/C21H22ClF3N4O2/c22-15-6-2-1-5-14(15)16(28-20(26)31)12-19(30)27-17-11-13(21(23,24)25)7-8-18(17)29-9-3-4-10-29/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,27,30)(H3,26,28,31)/t16-/m1/s1
InChIKeyRFTPETPETLFKAQ-MRXNPFEDSA-N
MW454.88 g/mol
LogP4.70
Rot. Bonds6

About (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide

(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 39964646) has the molecular formula C21H22ClF3N4O2 and a molecular weight of 454.88 g/mol. Its IUPAC name is (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID39964646
Molecular FormulaC21H22ClF3N4O2
Molecular Weight454.88 g/mol
Exact Mass454.14
IUPAC Name(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESNC(=O)N[C@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1Cl
InChIInChI=1S/C21H22ClF3N4O2/c22-15-6-2-1-5-14(15)16(28-20(26)31)12-19(30)27-17-11-13(21(23,24)25)7-8-18(17)29-9-3-4-10-29/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,27,30)(H3,26,28,31)/t16-/m1/s1
InChIKeyRFTPETPETLFKAQ-MRXNPFEDSA-N
XLogP4.70
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
(3R)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(2-piperidin-1-ylphenyl)propanamide
CID 29292177
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
2-(4-aminophenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828224
2-(3-fluorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 55380507
2-(2-methoxyphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7581490
methyl 4-oxo-4-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]butanoate
CID 108808751
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 30284468
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653
2-(4-propan-2-ylphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 5189978
2,4-dichloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2065695

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide (CID 39964646) is (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide is NC(=O)N[C@H](CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1Cl.
What is the InChIKey of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RFTPETPETLFKAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2/c22-15-6-2-1-5-14(15)16(28-20(26)31)12-19(30)27-17-11-13(21(23,24)25)7-8-18(17)29-9-3-4-10-29/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,27,30)(H3,26,28,31)/t16-/m1/s1.
What are the key properties of (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide?
(3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 454.88 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 39964646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).