N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C30H38F3N3O3 — CID 52950180

IUPACN-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O3/c1-2-3-16-39-27-20-36(25-14-12-22(13-15-25)21-8-5-4-6-9-21)19-26(27)35-28(37)18-34-29(38)23-10-7-11-24(17-23)30(31,32)33/h4-11,17,22,25-27H,2-3,12-16,18-20H2,1H3,(H,34,38)(H,35,37)/t22?,25?,26-,27-/m0/s1
InChIKeyWSILZVNXWWOLEZ-PLLYQWAOSA-N
MW545.65 g/mol
LogP5.15
Rot. Bonds10

About N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 52950180) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID52950180
Molecular FormulaC30H38F3N3O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC NameN-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O3/c1-2-3-16-39-27-20-36(25-14-12-22(13-15-25)21-8-5-4-6-9-21)19-26(27)35-28(37)18-34-29(38)23-10-7-11-24(17-23)30(31,32)33/h4-11,17,22,25-27H,2-3,12-16,18-20H2,1H3,(H,34,38)(H,35,37)/t22?,25?,26-,27-/m0/s1
InChIKeyWSILZVNXWWOLEZ-PLLYQWAOSA-N
XLogP5.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 52950180) is N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCCO[C@H]1CN(C2CCC(c3ccccc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WSILZVNXWWOLEZ-PLLYQWAOSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-2-3-16-39-27-20-36(25-14-12-22(13-15-25)21-8-5-4-6-9-21)19-26(27)35-28(37)18-34-29(38)23-10-7-11-24(17-23)30(31,32)33/h4-11,17,22,25-27H,2-3,12-16,18-20H2,1H3,(H,34,38)(H,35,37)/t22?,25?,26-,27-/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.65 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-butoxy-1-(4-phenylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52950180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).