N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C32H37F3N4O4 — CID 10100078

IUPACN-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@H]1CN(C2CCC(O)(c3ccnc4ccccc34)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O4/c1-2-16-43-28-20-39(23-10-13-31(42,14-11-23)25-12-15-36-26-9-4-3-8-24(25)26)19-27(28)38-29(40)18-37-30(41)21-6-5-7-22(17-21)32(33,34)35/h3-9,12,15,17,23,27-28,42H,2,10-11,13-14,16,18-20H2,1H3,(H,37,41)(H,38,40)/t23?,27-,28-,31?/m0/s1
InChIKeyFTKYACZCQNIBJO-PXZYQDNPSA-N
MW598.67 g/mol
LogP4.41
Rot. Bonds9

About N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10100078) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10100078
Molecular FormulaC32H37F3N4O4
Molecular Weight598.67 g/mol
Exact Mass598.28
IUPAC NameN-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@H]1CN(C2CCC(O)(c3ccnc4ccccc34)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O4/c1-2-16-43-28-20-39(23-10-13-31(42,14-11-23)25-12-15-36-26-9-4-3-8-24(25)26)19-27(28)38-29(40)18-37-30(41)21-6-5-7-22(17-21)32(33,34)35/h3-9,12,15,17,23,27-28,42H,2,10-11,13-14,16,18-20H2,1H3,(H,37,41)(H,38,40)/t23?,27-,28-,31?/m0/s1
InChIKeyFTKYACZCQNIBJO-PXZYQDNPSA-N
XLogP4.41
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10100078) is N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCO[C@H]1CN(C2CCC(O)(c3ccnc4ccccc34)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FTKYACZCQNIBJO-PXZYQDNPSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-2-16-43-28-20-39(23-10-13-31(42,14-11-23)25-12-15-36-26-9-4-3-8-24(25)26)19-27(28)38-29(40)18-37-30(41)21-6-5-7-22(17-21)32(33,34)35/h3-9,12,15,17,23,27-28,42H,2,10-11,13-14,16,18-20H2,1H3,(H,37,41)(H,38,40)/t23?,27-,28-,31?/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 598.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-1-(4-hydroxy-4-quinolin-4-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10100078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).