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

C19H19ClF3N3O2S — CID 508854

IUPACN-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C19H19ClF3N3O2S/c20-16-5-4-15(29-16)11-26-7-6-14(10-26)25-17(27)9-24-18(28)12-2-1-3-13(8-12)19(21,22)23/h1-5,8,14H,6-7,9-11H2,(H,24,28)(H,25,27)/t14-/m1/s1
InChIKeyOBQHRLXHTZBCCS-CQSZACIVSA-N
MW445.89 g/mol
LogP3.54
Rot. Bonds6

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

N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 508854) has the molecular formula C19H19ClF3N3O2S and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID508854
Molecular FormulaC19H19ClF3N3O2S
Molecular Weight445.89 g/mol
Exact Mass445.08
IUPAC NameN-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C19H19ClF3N3O2S/c20-16-5-4-15(29-16)11-26-7-6-14(10-26)25-17(27)9-24-18(28)12-2-1-3-13(8-12)19(21,22)23/h1-5,8,14H,6-7,9-11H2,(H,24,28)(H,25,27)/t14-/m1/s1
InChIKeyOBQHRLXHTZBCCS-CQSZACIVSA-N
XLogP3.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thiophenecarboxamide,5-chloro-N-[(1R,2S)-2-[[4-[1-(1-pyrrolidinylmethyl)cyclopropyl]benzoyl]amino]cyclopentyl]-
CID 44432538
5-chloro-N-((1R,2S)-2-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 44432539
Dipeptidyl nitrile inhibitor, 22
CID 44224132
N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
2-chloro-N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 9507811
N-{[1-(4-Chloro-benzyl)-pyrrolidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 9889422
N-(2-chlorobenzyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065840
N-(2-((4-chlorophenyl)(phenyl)methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 24897002
CCR2 antagonist 4
CID 44453327
(S)-1-(4-chlorobenzyl)-3-[N-{3(trifluoromethyl)benzoyl}glycyl]aminopyrrolidine
CID 69212799
Proline scaffold, 24
CID 42618122

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 508854) is N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)s2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OBQHRLXHTZBCCS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2S/c20-16-5-4-15(29-16)11-26-7-6-14(10-26)25-17(27)9-24-18(28)12-2-1-3-13(8-12)19(21,22)23/h1-5,8,14H,6-7,9-11H2,(H,24,28)(H,25,27)/t14-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 445.89 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 508854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).