1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

C19H17ClF3N5O — CID 146217885

IUPAC1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H17ClF3N5O/c20-15-10-16(27-18(26-15)19(21,22)23)28-9-1-2-14(28)17(29)25-8-7-12-3-5-13(11-24)6-4-12/h3-6,10,14H,1-2,7-9H2,(H,25,29)
InChIKeyOBNYVIIRCWMRMQ-UHFFFAOYSA-N
MW423.83 g/mol
LogP3.35
Rot. Bonds5

About 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide

1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 146217885) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID146217885
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H17ClF3N5O/c20-15-10-16(27-18(26-15)19(21,22)23)28-9-1-2-14(28)17(29)25-8-7-12-3-5-13(11-24)6-4-12/h3-6,10,14H,1-2,7-9H2,(H,25,29)
InChIKeyOBNYVIIRCWMRMQ-UHFFFAOYSA-N
XLogP3.35
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654567
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654588
4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 11494817
1-[2-amino-5-cyano-6-(dimethylamino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 58119242
N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504577
(2R,5S)-7-Methyl-2-[4-methyl-6-[4-(trifluoromethyl)-phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one hydrochloride
CID 72188644
(2R,5R)-7-methyl-2-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 72548334

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide (CID 146217885) is 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(Cl)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is OBNYVIIRCWMRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c20-15-10-16(27-18(26-15)19(21,22)23)28-9-1-2-14(28)17(29)25-8-7-12-3-5-13(11-24)6-4-12/h3-6,10,14H,1-2,7-9H2,(H,25,29).
What are the key properties of 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide?
1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 423.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).