N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H30F3N5O3 — CID 66787812

IUPACN-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc4[nH]ncc4c3)CC2)C1
InChIInChI=1S/C27H30F3N5O3/c28-27(29,30)20-3-1-2-17(12-20)25(37)31-15-24(36)33-21-8-11-35(16-21)22-6-9-26(38,10-7-22)19-4-5-23-18(13-19)14-32-34-23/h1-5,12-14,21-22,38H,6-11,15-16H2,(H,31,37)(H,32,34)(H,33,36)/t21-,22?,26?/m1/s1
InChIKeyXTMUALZZEORQKQ-AGHUKTAOSA-N
MW529.56 g/mol
LogP3.33
Rot. Bonds6

About N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787812) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66787812
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc4[nH]ncc4c3)CC2)C1
InChIInChI=1S/C27H30F3N5O3/c28-27(29,30)20-3-1-2-17(12-20)25(37)31-15-24(36)33-21-8-11-35(16-21)22-6-9-26(38,10-7-22)19-4-5-23-18(13-19)14-32-34-23/h1-5,12-14,21-22,38H,6-11,15-16H2,(H,31,37)(H,32,34)(H,33,36)/t21-,22?,26?/m1/s1
InChIKeyXTMUALZZEORQKQ-AGHUKTAOSA-N
XLogP3.33
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787812) is N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc4[nH]ncc4c3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XTMUALZZEORQKQ-AGHUKTAOSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c28-27(29,30)20-3-1-2-17(12-20)25(37)31-15-24(36)33-21-8-11-35(16-21)22-6-9-26(38,10-7-22)19-4-5-23-18(13-19)14-32-34-23/h1-5,12-14,21-22,38H,6-11,15-16H2,(H,31,37)(H,32,34)(H,33,36)/t21-,22?,26?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 529.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[4-hydroxy-4-(1H-indazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).