N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C28H31F3N6O3 — CID 58428779

IUPACN-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1ccccc1C(=O)N1CC[C@H](Nc2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)C1
InChIInChI=1S/C28H31F3N6O3/c1-17-6-5-12-37(15-17)27-35-24(28(29,30)31)23(40-27)25(38)34-19-9-10-22(32-14-19)33-20-11-13-36(16-20)26(39)21-8-4-3-7-18(21)2/h3-4,7-10,14,17,20H,5-6,11-13,15-16H2,1-2H3,(H,32,33)(H,34,38)/t17?,20-/m0/s1
InChIKeySEVNVEDGVGKDCR-OZBJMMHXSA-N
MW556.59 g/mol
LogP5.21
Rot. Bonds6

About N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 58428779) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID58428779
Molecular FormulaC28H31F3N6O3
Molecular Weight556.59 g/mol
Exact Mass556.24
IUPAC NameN-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCc1ccccc1C(=O)N1CC[C@H](Nc2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)C1
InChIInChI=1S/C28H31F3N6O3/c1-17-6-5-12-37(15-17)27-35-24(28(29,30)31)23(40-27)25(38)34-19-9-10-22(32-14-19)33-20-11-13-36(16-20)26(39)21-8-4-3-7-18(21)2/h3-4,7-10,14,17,20H,5-6,11-13,15-16H2,1-2H3,(H,32,33)(H,34,38)/t17?,20-/m0/s1
InChIKeySEVNVEDGVGKDCR-OZBJMMHXSA-N
XLogP5.21
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 58428779) is N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is Cc1ccccc1C(=O)N1CC[C@H](Nc2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)C1.
What is the InChIKey of N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is SEVNVEDGVGKDCR-OZBJMMHXSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-17-6-5-12-37(15-17)27-35-24(28(29,30)31)23(40-27)25(38)34-19-9-10-22(32-14-19)33-20-11-13-36(16-20)26(39)21-8-4-3-7-18(21)2/h3-4,7-10,14,17,20H,5-6,11-13,15-16H2,1-2H3,(H,32,33)(H,34,38)/t17?,20-/m0/s1.
What are the key properties of N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58428779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).