6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide

C23H26F3N5O2 — CID 159091024

IUPAC6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCNC2=O)nc(-c2ccc(CC3CCC(C(F)(F)F)CN3)cc2)n1
InChIInChI=1S/C23H26F3N5O2/c24-23(25,26)16-5-6-17(29-12-16)9-13-1-3-14(4-2-13)21-30-18(11-19(31-21)20(27)32)10-15-7-8-28-22(15)33/h1-4,11,15-17,29H,5-10,12H2,(H2,27,32)(H,28,33)/t15-,16?,17?/m1/s1
InChIKeyKCBCOPUNVADYIP-KLAILNCOSA-N
MW461.49 g/mol
LogP2.39
Rot. Bonds6

About 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide

6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 159091024) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide
PubChem CID159091024
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C[C@H]2CCNC2=O)nc(-c2ccc(CC3CCC(C(F)(F)F)CN3)cc2)n1
InChIInChI=1S/C23H26F3N5O2/c24-23(25,26)16-5-6-17(29-12-16)9-13-1-3-14(4-2-13)21-30-18(11-19(31-21)20(27)32)10-15-7-8-28-22(15)33/h1-4,11,15-17,29H,5-10,12H2,(H2,27,32)(H,28,33)/t15-,16?,17?/m1/s1
InChIKeyKCBCOPUNVADYIP-KLAILNCOSA-N
XLogP2.39
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide (CID 159091024) is 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(C[C@H]2CCNC2=O)nc(-c2ccc(CC3CCC(C(F)(F)F)CN3)cc2)n1.
What is the InChIKey of 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is KCBCOPUNVADYIP-KLAILNCOSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c24-23(25,26)16-5-6-17(29-12-16)9-13-1-3-14(4-2-13)21-30-18(11-19(31-21)20(27)32)10-15-7-8-28-22(15)33/h1-4,11,15-17,29H,5-10,12H2,(H2,27,32)(H,28,33)/t15-,16?,17?/m1/s1.
What are the key properties of 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide?
6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-2-[4-[[5-(trifluoromethyl)piperidin-2-yl]methyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 159091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).