N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide

C22H19BrF6N4O3 — CID 87744756

IUPACN-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide
SMILESO=C(NCC(=O)N(C(=O)N1C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C22H19BrF6N4O3/c23-16-3-5-17(6-4-16)33(18(34)10-31-19(35)13-2-1-7-30-9-13)20(36)32-11-14(21(24,25)26)8-15(12-32)22(27,28)29/h1-7,9,14-15H,8,10-12H2,(H,31,35)/t14-,15+
InChIKeyCPYJIMRRGUAADA-GASCZTMLSA-N
MW581.31 g/mol
LogP4.79
Rot. Bonds4

About N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide

N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 87744756) has the molecular formula C22H19BrF6N4O3 and a molecular weight of 581.31 g/mol. Its IUPAC name is N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide
PubChem CID87744756
Molecular FormulaC22H19BrF6N4O3
Molecular Weight581.31 g/mol
Exact Mass580.05
IUPAC NameN-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide
SMILESO=C(NCC(=O)N(C(=O)N1C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(Br)cc1)c1cccnc1
InChIInChI=1S/C22H19BrF6N4O3/c23-16-3-5-17(6-4-16)33(18(34)10-31-19(35)13-2-1-7-30-9-13)20(36)32-11-14(21(24,25)26)8-15(12-32)22(27,28)29/h1-7,9,14-15H,8,10-12H2,(H,31,35)/t14-,15+
InChIKeyCPYJIMRRGUAADA-GASCZTMLSA-N
XLogP4.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-tert-butyl-N-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino)-2-oxoethyl]pyridine-3-carboxamide
CID 69228392
4-bromo-N-[2-oxo-2-[2-(pyridine-3-carbonyl)hydrazinyl]ethyl]benzamide
CID 35151089
N-[2-(4-bromophenyl)-2-hydroxypropyl]pyridine-3-carboxamide
CID 110291647
N-(2-hydrazinyl-2-oxoethyl)pyridine-3-carboxamide
CID 39070404
N-[2-[4-bromo-2-[(5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]prop-2-enyl]pyridine-3-carboxamide
CID 143735206
N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 91045435
N-[2-[octyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]pyridine-3-carboxamide
CID 42778869
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
N-[2-(cyclopentylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705401
N-[2-[(3R,4S)-3-benzyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 136587839
4-bromo-N-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
CID 112807670
N-[4-(trifluoromethyl)cyclohexyl]sulfonylpyridine-3-carboxamide
CID 154782226

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide (CID 87744756) is N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide is O=C(NCC(=O)N(C(=O)N1C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(Br)cc1)c1cccnc1.
What is the InChIKey of N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide?
The InChIKey is CPYJIMRRGUAADA-GASCZTMLSA-N. The full InChI is InChI=1S/C22H19BrF6N4O3/c23-16-3-5-17(6-4-16)33(18(34)10-31-19(35)13-2-1-7-30-9-13)20(36)32-11-14(21(24,25)26)8-15(12-32)22(27,28)29/h1-7,9,14-15H,8,10-12H2,(H,31,35)/t14-,15+.
What are the key properties of N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide?
N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 581.31 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[(3R,5S)-3,5-bis(trifluoromethyl)piperidine-1-carbonyl]-4-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 87744756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).