N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H32F3N5O3 — CID 142685359

IUPACN-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CCC[C@H]1NC1CCC(O)(c2ccc(-n3ccnc3)cc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)22-4-1-3-20(17-22)27(39)34-18-26(38)37-15-2-5-25(37)35-23-10-12-28(40,13-11-23)21-6-8-24(9-7-21)36-16-14-33-19-36/h1,3-4,6-9,14,16-17,19,23,25,35,40H,2,5,10-13,15,18H2,(H,34,39)/t23?,25-,28?/m0/s1
InChIKeyPMYPVNZGTLIZDS-RXFKJLCSSA-N
MW555.60 g/mol
LogP3.99
Rot. Bonds7

About N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 142685359) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID142685359
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC NameN-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CCC[C@H]1NC1CCC(O)(c2ccc(-n3ccnc3)cc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)22-4-1-3-20(17-22)27(39)34-18-26(38)37-15-2-5-25(37)35-23-10-12-28(40,13-11-23)21-6-8-24(9-7-21)36-16-14-33-19-36/h1,3-4,6-9,14,16-17,19,23,25,35,40H,2,5,10-13,15,18H2,(H,34,39)/t23?,25-,28?/m0/s1
InChIKeyPMYPVNZGTLIZDS-RXFKJLCSSA-N
XLogP3.99
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3S)-1-[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463966
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-[2-[[(3R)-1-[4-hydroxy-4-(6-imidazol-1-yl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787224
N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 141274805
N-[2-[(3S)-3-[[4-[4-(2-formylphenyl)phenyl]-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11478872
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
N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67011693
N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174643282
N-[3-[(3S)-1-[4-hydroxy-4-(4-iodophenyl)cyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463896
N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787793
N-[2-[[(3R,5S)-1-[4-hydroxy-4-(4-methylphenyl)cyclohexyl]-5-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787117
N-[2-[[(3R)-1-[4-hydroxy-4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787544

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 142685359) is N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CCC[C@H]1NC1CCC(O)(c2ccc(-n3ccnc3)cc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PMYPVNZGTLIZDS-RXFKJLCSSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)22-4-1-3-20(17-22)27(39)34-18-26(38)37-15-2-5-25(37)35-23-10-12-28(40,13-11-23)21-6-8-24(9-7-21)36-16-14-33-19-36/h1,3-4,6-9,14,16-17,19,23,25,35,40H,2,5,10-13,15,18H2,(H,34,39)/t23?,25-,28?/m0/s1.
What are the key properties of N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 555.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[[4-hydroxy-4-(4-imidazol-1-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).