N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H28F3N3O3 — CID 52942863

IUPACN-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)C2)C[C@@H]1O
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-8-4-7-18(11-19)24(34)29-13-23(33)30-21-14-31(15-22(21)32)20-10-9-17(12-20)16-5-2-1-3-6-16/h1-8,11,17,20-22,32H,9-10,12-15H2,(H,29,34)(H,30,33)/t17-,20+,21+,22+/m1/s1
InChIKeyIIHHEHBOPFOTGB-MNAPGUCWSA-N
MW475.51 g/mol
LogP2.93
Rot. Bonds6

About N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 52942863) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID52942863
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC NameN-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)C2)C[C@@H]1O
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-8-4-7-18(11-19)24(34)29-13-23(33)30-21-14-31(15-22(21)32)20-10-9-17(12-20)16-5-2-1-3-6-16/h1-8,11,17,20-22,32H,9-10,12-15H2,(H,29,34)(H,30,33)/t17-,20+,21+,22+/m1/s1
InChIKeyIIHHEHBOPFOTGB-MNAPGUCWSA-N
XLogP2.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 52942863) is N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN([C@H]2CC[C@@H](c3ccccc3)C2)C[C@@H]1O.
What is the InChIKey of N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IIHHEHBOPFOTGB-MNAPGUCWSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c26-25(27,28)19-8-4-7-18(11-19)24(34)29-13-23(33)30-21-14-31(15-22(21)32)20-10-9-17(12-20)16-5-2-1-3-6-16/h1-8,11,17,20-22,32H,9-10,12-15H2,(H,29,34)(H,30,33)/t17-,20+,21+,22+/m1/s1.
What are the key properties of N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 475.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-hydroxy-1-[(1S,3R)-3-phenylcyclopentyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52942863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).