N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H29ClF3N3O4 — CID 10459927

IUPACN-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(O)(c3cccc(Cl)c3)CC2)C[C@@H]1O
InChIInChI=1S/C26H29ClF3N3O4/c27-19-6-2-4-17(12-19)25(37)9-7-20(8-10-25)33-14-21(22(34)15-33)32-23(35)13-31-24(36)16-3-1-5-18(11-16)26(28,29)30/h1-6,11-12,20-22,34,37H,7-10,13-15H2,(H,31,36)(H,32,35)/t20?,21-,22-,25?/m0/s1
InChIKeyWJIICFHBHHVWDM-NFJKTXFASA-N
MW539.98 g/mol
LogP3.08
Rot. Bonds6

About N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10459927) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10459927
Molecular FormulaC26H29ClF3N3O4
Molecular Weight539.98 g/mol
Exact Mass539.18
IUPAC NameN-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(O)(c3cccc(Cl)c3)CC2)C[C@@H]1O
InChIInChI=1S/C26H29ClF3N3O4/c27-19-6-2-4-17(12-19)25(37)9-7-20(8-10-25)33-14-21(22(34)15-33)32-23(35)13-31-24(36)16-3-1-5-18(11-16)26(28,29)30/h1-6,11-12,20-22,34,37H,7-10,13-15H2,(H,31,36)(H,32,35)/t20?,21-,22-,25?/m0/s1
InChIKeyWJIICFHBHHVWDM-NFJKTXFASA-N
XLogP3.08
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.98
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(4S)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556144
N-[2-[[(4S)-4-hydroxy-1-(4-isocyano-4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556168
N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10030662
N-[2-[[(3S,4S)-4-hydroxy-1-spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10391798
N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365279
N-[2-[[(3S,4R)-4-hydroxy-1-spiro[cyclohexane-4,1'-indene]-1-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787529
N-[2-[[1-[4-(3-fluorophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364743
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496
N-[2-[[4-hydroxy-1-(4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66788283
N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787740
N-[2-[[1-[4-(6-cyclobutyloxy-3-pyridinyl)-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241718
N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10459927) is N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(O)(c3cccc(Cl)c3)CC2)C[C@@H]1O.
What is the InChIKey of N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WJIICFHBHHVWDM-NFJKTXFASA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c27-19-6-2-4-17(12-19)25(37)9-7-20(8-10-25)33-14-21(22(34)15-33)32-23(35)13-31-24(36)16-3-1-5-18(11-16)26(28,29)30/h1-6,11-12,20-22,34,37H,7-10,13-15H2,(H,31,36)(H,32,35)/t20?,21-,22-,25?/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.98 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10459927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).