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

C24H28F3N7O — CID 146218200

IUPACN-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCCN2c2cc(NC3CCNCC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)23-32-20(31-18-8-10-29-11-9-18)14-21(33-23)34-13-1-2-19(34)22(35)30-12-7-16-3-5-17(15-28)6-4-16/h3-6,14,18-19,29H,1-2,7-13H2,(H,30,35)(H,31,32,33)
InChIKeyYWILEPKYELEFSF-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.86
Rot. Bonds7

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

N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 146218200) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID146218200
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCCN2c2cc(NC3CCNCC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)23-32-20(31-18-8-10-29-11-9-18)14-21(33-23)34-13-1-2-19(34)22(35)30-12-7-16-3-5-17(15-28)6-4-16/h3-6,14,18-19,29H,1-2,7-13H2,(H,30,35)(H,31,32,33)
InChIKeyYWILEPKYELEFSF-UHFFFAOYSA-N
XLogP2.86
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8M7Ewm4fye
CID 72188645
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654589
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654582
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654586
(4R,5R)-5-amino-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421001
(4R,5R)-5-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421004
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 146218200) is N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(NC3CCNCC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is YWILEPKYELEFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c25-24(26,27)23-32-20(31-18-8-10-29-11-9-18)14-21(33-23)34-13-1-2-19(34)22(35)30-12-7-16-3-5-17(15-28)6-4-16/h3-6,14,18-19,29H,1-2,7-13H2,(H,30,35)(H,31,32,33).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146218200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).