2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide

C21H34F3N5O — CID 118422381

IUPAC2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC(F)(F)F)N3)CC2)CC1
InChIInChI=1S/C21H34F3N5O/c1-16(2)27-11-7-17(8-12-27)28-9-4-10-29(14-13-28)19-6-3-5-18(26-19)20(30)25-15-21(22,23)24/h3,5-6,16-17,19,26H,4,7-15H2,1-2H3,(H,25,30)
InChIKeyYZZLZXGLDRLLIN-UHFFFAOYSA-N
MW429.53 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide

2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422381) has the molecular formula C21H34F3N5O and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide
PubChem CID118422381
Molecular FormulaC21H34F3N5O
Molecular Weight429.53 g/mol
Exact Mass429.27
IUPAC Name2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC(F)(F)F)N3)CC2)CC1
InChIInChI=1S/C21H34F3N5O/c1-16(2)27-11-7-17(8-12-27)28-9-4-10-29(14-13-28)19-6-3-5-18(26-19)20(30)25-15-21(22,23)24/h3,5-6,16-17,19,26H,4,7-15H2,1-2H3,(H,25,30)
InChIKeyYZZLZXGLDRLLIN-UHFFFAOYSA-N
XLogP1.91
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422378
N-(cyclopropylmethyl)-2-[4-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422391
N-(cyclopropylmethyl)-2-[4-[1-(1,1-difluoropropan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422506
N-(cyclopropylmethyl)-2-[4-[1-(2-fluorocyclopentyl)piperidin-4-yl]-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
CID 118422514
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(propan-2-ylamino)pyridin-2-one
CID 137449097
1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(methylamino)pyridin-2-one
CID 137449496
1-(3,3-Difluoro-1-methylpiperidin-4-yl)-3-(methylamino)pyridin-2-one
CID 137449499
1-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(propan-2-ylamino)pyridin-2-one
CID 137457237
1-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-3-(propan-2-ylamino)pyridin-2-one
CID 137457655
1-(3,3-Difluoro-1-methylpiperidin-4-yl)-3-(propan-2-ylamino)pyridin-2-one
CID 137457659
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(methylamino)pyridin-2-one
CID 139384011
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(ethylamino)pyridin-2-one
CID 148924042

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide (CID 118422381) is 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide is CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC(F)(F)F)N3)CC2)CC1.
What is the InChIKey of 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide?
The InChIKey is YZZLZXGLDRLLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5O/c1-16(2)27-11-7-17(8-12-27)28-9-4-10-29(14-13-28)19-6-3-5-18(26-19)20(30)25-15-21(22,23)24/h3,5-6,16-17,19,26H,4,7-15H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide?
2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).