4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H29F3N4O2 — CID 170256408

IUPAC4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cncc(N3CCOCC3)c2)C1
InChIInChI=1S/C28H29F3N4O2/c1-19-5-6-20(27(36)33-23-4-2-3-22(14-23)28(29,30)31)13-26(19)21-7-8-35(18-21)25-15-24(16-32-17-25)34-9-11-37-12-10-34/h2-6,13-17,21H,7-12,18H2,1H3,(H,33,36)/t21-/m1/s1
InChIKeyBQGRWMFVJQMAMB-OAQYLSRUSA-N
MW510.56 g/mol
LogP5.49
Rot. Bonds5

About 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 170256408) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID170256408
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cncc(N3CCOCC3)c2)C1
InChIInChI=1S/C28H29F3N4O2/c1-19-5-6-20(27(36)33-23-4-2-3-22(14-23)28(29,30)31)13-26(19)21-7-8-35(18-21)25-15-24(16-32-17-25)34-9-11-37-12-10-34/h2-6,13-17,21H,7-12,18H2,1H3,(H,33,36)/t21-/m1/s1
InChIKeyBQGRWMFVJQMAMB-OAQYLSRUSA-N
XLogP5.49
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176066
3-[1-[5-(difluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175974
4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170172203
4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170156523
N-methyl-3-[3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-4-carboxamide
CID 174176081
4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176009
4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176118
3-[1-(5-carbamoyl-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 174176072
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90410070
5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 155125561
N-(3,4-dimethylphenyl)-5-morpholin-4-ylpyridine-3-carboxamide
CID 109228634
N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 174176061

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 170256408) is 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1[C@@H]1CCN(c2cncc(N3CCOCC3)c2)C1.
What is the InChIKey of 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BQGRWMFVJQMAMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-19-5-6-20(27(36)33-23-4-2-3-22(14-23)28(29,30)31)13-26(19)21-7-8-35(18-21)25-15-24(16-32-17-25)34-9-11-37-12-10-34/h2-6,13-17,21H,7-12,18H2,1H3,(H,33,36)/t21-/m1/s1.
What are the key properties of 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 510.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170256408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).