N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide

C25H22F6N4O — CID 169262299

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(F)F)cc3F)c2F)C1
InChIInChI=1S/C25H22F6N4O/c1-12-6-14(32)11-35(10-12)20-4-5-33-9-19(20)34-25(36)15-2-3-16(26)22(23(15)29)21-17(27)7-13(24(30)31)8-18(21)28/h2-5,7-9,12,14,24H,6,10-11,32H2,1H3,(H,34,36)/t12-,14+/m1/s1
InChIKeyXLRINBZTENFCRO-OCCSQVGLSA-N
MW508.47 g/mol
LogP5.67
Rot. Bonds5

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide (PubChem CID 169262299) has the molecular formula C25H22F6N4O and a molecular weight of 508.47 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
PubChem CID169262299
Molecular FormulaC25H22F6N4O
Molecular Weight508.47 g/mol
Exact Mass508.17
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide
SMILESC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(F)F)cc3F)c2F)C1
InChIInChI=1S/C25H22F6N4O/c1-12-6-14(32)11-35(10-12)20-4-5-33-9-19(20)34-25(36)15-2-3-16(26)22(23(15)29)21-17(27)7-13(24(30)31)8-18(21)28/h2-5,7-9,12,14,24H,6,10-11,32H2,1H3,(H,34,36)/t12-,14+/m1/s1
InChIKeyXLRINBZTENFCRO-OCCSQVGLSA-N
XLogP5.67
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoic acid
CID 169262239
3-(4-amino-2,6-difluorophenyl)-N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 169262346
methyl 4-[3-[[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-2,6-difluorophenyl]-3,5-difluorobenzoate
CID 169262368
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide;dihydrochloride
CID 169262231
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(2-methylpropanoylamino)phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 170318919
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
CID 169262339
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide
CID 169262224
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(methanesulfonamido)phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262223
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(triazol-1-ylmethyl)phenyl]-2,4-difluorobenzamide
CID 169262404
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262324
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[2,6-difluoro-4-(3-oxopiperidin-1-yl)phenyl]-2,4-difluorobenzamide
CID 170647508
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride
CID 169262247

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide (CID 169262299) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(F)F)cc3F)c2F)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide?
The InChIKey is XLRINBZTENFCRO-OCCSQVGLSA-N. The full InChI is InChI=1S/C25H22F6N4O/c1-12-6-14(32)11-35(10-12)20-4-5-33-9-19(20)34-25(36)15-2-3-16(26)22(23(15)29)21-17(27)7-13(24(30)31)8-18(21)28/h2-5,7-9,12,14,24H,6,10-11,32H2,1H3,(H,34,36)/t12-,14+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide has a molecular weight of 508.47 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(difluoromethyl)-2,6-difluorophenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 169262299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).