4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide

C25H24F3N3O3 — CID 134288273

IUPAC4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(CC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C25H24F3N3O3/c1-15-2-5-18(12-29-15)20-10-17(6-9-21(20)31-13-22(32)23(33)14-31)24(34)30-19-7-3-16(4-8-19)11-25(26,27)28/h2-10,12,22-23,32-33H,11,13-14H2,1H3,(H,30,34)/t22-,23-/m0/s1
InChIKeyTVXSWDPLKXJLFF-GOTSBHOMSA-N
MW471.48 g/mol
LogP3.96
Rot. Bonds5

About 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide

4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide (PubChem CID 134288273) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide
PubChem CID134288273
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc(CC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C25H24F3N3O3/c1-15-2-5-18(12-29-15)20-10-17(6-9-21(20)31-13-22(32)23(33)14-31)24(34)30-19-7-3-16(4-8-19)11-25(26,27)28/h2-10,12,22-23,32-33H,11,13-14H2,1H3,(H,30,34)/t22-,23-/m0/s1
InChIKeyTVXSWDPLKXJLFF-GOTSBHOMSA-N
XLogP3.96
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 118919222
6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195303
3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 123866458
6-(3-hydroxy-3-methylazetidin-1-yl)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195076
N-[4-(bromomethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 113274656
N-[4-(2-hydroxyethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 51985113
N-[4-(ethylaminomethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 106910201
N-[4-(2,2,2-trifluoroethyl)phenyl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 166366227
6-(butylamino)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919387
6-(3-hydroxypropylamino)-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195381
6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 154012609
6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-5-pyrimidin-5-yl-N-[4-(3,3,3-trifluoropropyl)phenyl]pyridine-3-carboxamide
CID 134288566

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide?
The IUPAC name of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide (CID 134288273) is 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide?
The canonical SMILES for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide is Cc1ccc(-c2cc(C(=O)Nc3ccc(CC(F)(F)F)cc3)ccc2N2C[C@H](O)[C@@H](O)C2)cn1.
What is the InChIKey of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide?
The InChIKey is TVXSWDPLKXJLFF-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15-2-5-18(12-29-15)20-10-17(6-9-21(20)31-13-22(32)23(33)14-31)24(34)30-19-7-3-16(4-8-19)11-25(26,27)28/h2-10,12,22-23,32-33H,11,13-14H2,1H3,(H,30,34)/t22-,23-/m0/s1.
What are the key properties of 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide?
4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide has a molecular weight of 471.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(6-methyl-3-pyridinyl)-N-[4-(2,2,2-trifluoroethyl)phenyl]benzamide is sourced from PubChem (CID 134288273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).