N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide

C22H25F2N3O2 — CID 171628182

IUPACN-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C22H25F2N3O2/c1-14(2)8-21(28)26-20-13-27(22(29)15-4-3-6-25-12-15)7-5-19(20)16-9-17(23)11-18(24)10-16/h3-4,6,9-12,14,19-20H,5,7-8,13H2,1-2H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyHPJFPYDZBMVZQO-VQTJNVASSA-N
MW401.46 g/mol
LogP3.52
Rot. Bonds5

About N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide

N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide (PubChem CID 171628182) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide
PubChem CID171628182
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC NameN-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C22H25F2N3O2/c1-14(2)8-21(28)26-20-13-27(22(29)15-4-3-6-25-12-15)7-5-19(20)16-9-17(23)11-18(24)10-16/h3-4,6,9-12,14,19-20H,5,7-8,13H2,1-2H3,(H,26,28)/t19-,20+/m0/s1
InChIKeyHPJFPYDZBMVZQO-VQTJNVASSA-N
XLogP3.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]butanamide
CID 90521307
N-[(3S,4S)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-phenylpiperidin-3-yl]-3-methylbutanamide
CID 171628120
N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2,2-difluoroacetamide
CID 171628250
N-[1-(3-methylbutanoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47797205
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
2-chloro-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]propanamide
CID 108563311
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 119100397
2-[(3S,4S)-3-ethyl-1-(pyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 162812465
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
1-[(1R,2R)-2-methylcyclopropyl]-3-[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 97227779
pyridin-3-yl-[3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 110258714

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide?
The IUPAC name of N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide (CID 171628182) is N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H]1CN(C(=O)c2cccnc2)CC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide?
The InChIKey is HPJFPYDZBMVZQO-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-14(2)8-21(28)26-20-13-27(22(29)15-4-3-6-25-12-15)7-5-19(20)16-9-17(23)11-18(24)10-16/h3-4,6,9-12,14,19-20H,5,7-8,13H2,1-2H3,(H,26,28)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide?
N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide has a molecular weight of 401.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3,5-difluorophenyl)-1-(pyridine-3-carbonyl)piperidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 171628182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).