N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H28BrF3N4O3 — CID 67011693

IUPACN-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(Br)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28BrF3N4O3/c26-18-4-5-21(30-13-18)24(36)9-6-19(7-10-24)32-20-8-11-33(15-20)22(34)14-31-23(35)16-2-1-3-17(12-16)25(27,28)29/h1-5,12-13,19-20,32,36H,6-11,14-15H2,(H,31,35)/t19?,20-,24?/m0/s1
InChIKeyQBAJYKFMLWLGQE-VIHQBZHPSA-N
MW569.42 g/mol
LogP3.61
Rot. Bonds6

About N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 67011693) has the molecular formula C25H28BrF3N4O3 and a molecular weight of 569.42 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID67011693
Molecular FormulaC25H28BrF3N4O3
Molecular Weight569.42 g/mol
Exact Mass568.13
IUPAC NameN-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(Br)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H28BrF3N4O3/c26-18-4-5-21(30-13-18)24(36)9-6-19(7-10-24)32-20-8-11-33(15-20)22(34)14-31-23(35)16-2-1-3-17(12-16)25(27,28)29/h1-5,12-13,19-20,32,36H,6-11,14-15H2,(H,31,35)/t19?,20-,24?/m0/s1
InChIKeyQBAJYKFMLWLGQE-VIHQBZHPSA-N
XLogP3.61
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67425123
N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11478872
N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174643282
N-[2-[(3S)-3-[(2-butyl-4-hydroxy-4-pyrazin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174630443
N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67011214
3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide
CID 66787773
N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787586
N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57391768
[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide
CID 163985651
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787274
2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone
CID 146225832

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 67011693) is N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(Br)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QBAJYKFMLWLGQE-VIHQBZHPSA-N. The full InChI is InChI=1S/C25H28BrF3N4O3/c26-18-4-5-21(30-13-18)24(36)9-6-19(7-10-24)32-20-8-11-33(15-20)22(34)14-31-23(35)16-2-1-3-17(12-16)25(27,28)29/h1-5,12-13,19-20,32,36H,6-11,14-15H2,(H,31,35)/t19?,20-,24?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 569.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67011693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).