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

C28H35F3N4O4 — CID 10053237

IUPACN-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@H]1CN(C2CCC(O)(c3cccnc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N4O4/c1-2-13-39-24-18-35(22-8-10-27(38,11-9-22)21-7-4-12-32-15-21)17-23(24)34-25(36)16-33-26(37)19-5-3-6-20(14-19)28(29,30)31/h3-7,12,14-15,22-24,38H,2,8-11,13,16-18H2,1H3,(H,33,37)(H,34,36)/t22?,23-,24-,27?/m0/s1
InChIKeyXHESNESDBOUWNT-ZCOIRKDISA-N
MW548.61 g/mol
LogP3.26
Rot. Bonds9

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

N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10053237) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10053237
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC NameN-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCO[C@H]1CN(C2CCC(O)(c3cccnc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H35F3N4O4/c1-2-13-39-24-18-35(22-8-10-27(38,11-9-22)21-7-4-12-32-15-21)17-23(24)34-25(36)16-33-26(37)19-5-3-6-20(14-19)28(29,30)31/h3-7,12,14-15,22-24,38H,2,8-11,13,16-18H2,1H3,(H,33,37)(H,34,36)/t22?,23-,24-,27?/m0/s1
InChIKeyXHESNESDBOUWNT-ZCOIRKDISA-N
XLogP3.26
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.26
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-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10053237) is N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-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-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCO[C@H]1CN(C2CCC(O)(c3cccnc3)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-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XHESNESDBOUWNT-ZCOIRKDISA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-2-13-39-24-18-35(22-8-10-27(38,11-9-22)21-7-4-12-32-15-21)17-23(24)34-25(36)16-33-26(37)19-5-3-6-20(14-19)28(29,30)31/h3-7,12,14-15,22-24,38H,2,8-11,13,16-18H2,1H3,(H,33,37)(H,34,36)/t22?,23-,24-,27?/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-1-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 548.61 g/mol, XLogP of 3.26, 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-pyridin-3-ylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10053237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).