(3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide

C32H28F6N2O2 — CID 153210489

IUPAC(3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H](Cc2cccc3ccccc23)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C32H28F6N2O2/c33-31(34,35)30(42,32(36,37)38)26-15-13-23(14-16-26)28-20-40(29(41)39-18-21-7-2-1-3-8-21)19-25(28)17-24-11-6-10-22-9-4-5-12-27(22)24/h1-16,25,28,42H,17-20H2,(H,39,41)/t25-,28+/m1/s1
InChIKeyWLRRMLKHPJFZRI-NAKRPHOHSA-N
MW586.58 g/mol
LogP7.32
Rot. Bonds6

About (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide

(3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 153210489) has the molecular formula C32H28F6N2O2 and a molecular weight of 586.58 g/mol. Its IUPAC name is (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID153210489
Molecular FormulaC32H28F6N2O2
Molecular Weight586.58 g/mol
Exact Mass586.21
IUPAC Name(3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H](Cc2cccc3ccccc23)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1
InChIInChI=1S/C32H28F6N2O2/c33-31(34,35)30(42,32(36,37)38)26-15-13-23(14-16-26)28-20-40(29(41)39-18-21-7-2-1-3-8-21)19-25(28)17-24-11-6-10-22-9-4-5-12-27(22)24/h1-16,25,28,42H,17-20H2,(H,39,41)/t25-,28+/m1/s1
InChIKeyWLRRMLKHPJFZRI-NAKRPHOHSA-N
XLogP7.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide (CID 153210489) is (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccccc1)N1C[C@@H](Cc2cccc3ccccc23)[C@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C1.
What is the InChIKey of (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is WLRRMLKHPJFZRI-NAKRPHOHSA-N. The full InChI is InChI=1S/C32H28F6N2O2/c33-31(34,35)30(42,32(36,37)38)26-15-13-23(14-16-26)28-20-40(29(41)39-18-21-7-2-1-3-8-21)19-25(28)17-24-11-6-10-22-9-4-5-12-27(22)24/h1-16,25,28,42H,17-20H2,(H,39,41)/t25-,28+/m1/s1.
What are the key properties of (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide?
(3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 586.58 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(naphthalen-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 153210489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).