N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H29BrF3N3O3 — CID 69367580

IUPACN-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@]1(C2CCC(c3ccc(Br)cc3)CC2)CNC[C@@H]1O
InChIInChI=1S/C26H29BrF3N3O3/c27-21-10-6-17(7-11-21)16-4-8-19(9-5-16)25(15-31-13-22(25)34)33-23(35)14-32-24(36)18-2-1-3-20(12-18)26(28,29)30/h1-3,6-7,10-12,16,19,22,31,34H,4-5,8-9,13-15H2,(H,32,36)(H,33,35)/t16?,19?,22-,25+/m0/s1
InChIKeyBYRQLPRJZFOPBB-CTNWMHCWSA-N
MW568.43 g/mol
LogP3.99
Rot. Bonds6

About N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69367580) has the molecular formula C26H29BrF3N3O3 and a molecular weight of 568.43 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69367580
Molecular FormulaC26H29BrF3N3O3
Molecular Weight568.43 g/mol
Exact Mass567.13
IUPAC NameN-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@]1(C2CCC(c3ccc(Br)cc3)CC2)CNC[C@@H]1O
InChIInChI=1S/C26H29BrF3N3O3/c27-21-10-6-17(7-11-21)16-4-8-19(9-5-16)25(15-31-13-22(25)34)33-23(35)14-32-24(36)18-2-1-3-20(12-18)26(28,29)30/h1-3,6-7,10-12,16,19,22,31,34H,4-5,8-9,13-15H2,(H,32,36)(H,33,35)/t16?,19?,22-,25+/m0/s1
InChIKeyBYRQLPRJZFOPBB-CTNWMHCWSA-N
XLogP3.99
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.43
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 87799144
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365277
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-3-(trifluoromethyl)benzamide
CID 18426164
N-[2-[[1-[4-(3-fluorophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364743
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-[azetidin-3-yl-[4-(3H-benzimidazol-5-yl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66751667
N-[2-[[(2R)-4-[4-[4-(dimethylcarbamoyl)phenyl]cyclohexyl]-4-iminobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174495422
N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364826
N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67425123

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69367580) is N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@]1(C2CCC(c3ccc(Br)cc3)CC2)CNC[C@@H]1O.
What is the InChIKey of N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BYRQLPRJZFOPBB-CTNWMHCWSA-N. The full InChI is InChI=1S/C26H29BrF3N3O3/c27-21-10-6-17(7-11-21)16-4-8-19(9-5-16)25(15-31-13-22(25)34)33-23(35)14-32-24(36)18-2-1-3-20(12-18)26(28,29)30/h1-3,6-7,10-12,16,19,22,31,34H,4-5,8-9,13-15H2,(H,32,36)(H,33,35)/t16?,19?,22-,25+/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69367580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).