N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

C33H36F3N3O3 — CID 52944966

IUPACN-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H36F3N3O3/c34-33(35,36)27-13-7-12-26(18-27)32(41)37-19-31(40)38-29-20-39(21-30(29)42-22-23-8-3-1-4-9-23)28-16-14-25(15-17-28)24-10-5-2-6-11-24/h1-13,18,25,28-30H,14-17,19-22H2,(H,37,41)(H,38,40)/t25?,28?,29-,30-/m0/s1
InChIKeyNZWUPRQCRRUYHZ-HVQCEFRJSA-N
MW579.66 g/mol
LogP5.55
Rot. Bonds9

About N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 52944966) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID52944966
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC NameN-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H36F3N3O3/c34-33(35,36)27-13-7-12-26(18-27)32(41)37-19-31(40)38-29-20-39(21-30(29)42-22-23-8-3-1-4-9-23)28-16-14-25(15-17-28)24-10-5-2-6-11-24/h1-13,18,25,28-30H,14-17,19-22H2,(H,37,41)(H,38,40)/t25?,28?,29-,30-/m0/s1
InChIKeyNZWUPRQCRRUYHZ-HVQCEFRJSA-N
XLogP5.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 52944966) is N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NZWUPRQCRRUYHZ-HVQCEFRJSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c34-33(35,36)27-13-7-12-26(18-27)32(41)37-19-31(40)38-29-20-39(21-30(29)42-22-23-8-3-1-4-9-23)28-16-14-25(15-17-28)24-10-5-2-6-11-24/h1-13,18,25,28-30H,14-17,19-22H2,(H,37,41)(H,38,40)/t25?,28?,29-,30-/m0/s1.
What are the key properties of N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 579.66 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(3S,4S)-1-(4-phenylcyclohexyl)-4-phenylmethoxypyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52944966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).