2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C35H39F3N4O2 — CID 46235609

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc6ccccc6c5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C35H39F3N4O2/c1-24-5-4-16-41(24)29-12-17-40(23-29)28-10-11-31(30(22-28)35(36,37)38)42-20-15-34(33(42)44)13-18-39(19-14-34)32(43)27-9-8-25-6-2-3-7-26(25)21-27/h2-3,6-11,21-22,24,29H,4-5,12-20,23H2,1H3/t24-,29-/m0/s1
InChIKeyZMFQMLNWUFCHEL-OUTSHDOLSA-N
MW604.72 g/mol
LogP6.58
Rot. Bonds4

About 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235609) has the molecular formula C35H39F3N4O2 and a molecular weight of 604.72 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235609
Molecular FormulaC35H39F3N4O2
Molecular Weight604.72 g/mol
Exact Mass604.30
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc6ccccc6c5)CC4)C3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C35H39F3N4O2/c1-24-5-4-16-41(24)29-12-17-40(23-29)28-10-11-31(30(22-28)35(36,37)38)42-20-15-34(33(42)44)13-18-39(19-14-34)32(43)27-9-8-25-6-2-3-7-26(25)21-27/h2-3,6-11,21-22,24,29H,4-5,12-20,23H2,1H3/t24-,29-/m0/s1
InChIKeyZMFQMLNWUFCHEL-OUTSHDOLSA-N
XLogP6.58
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 46235609) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc6ccccc6c5)CC4)C3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ZMFQMLNWUFCHEL-OUTSHDOLSA-N. The full InChI is InChI=1S/C35H39F3N4O2/c1-24-5-4-16-41(24)29-12-17-40(23-29)28-10-11-31(30(22-28)35(36,37)38)42-20-15-34(33(42)44)13-18-39(19-14-34)32(43)27-9-8-25-6-2-3-7-26(25)21-27/h2-3,6-11,21-22,24,29H,4-5,12-20,23H2,1H3/t24-,29-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 604.72 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-8-(naphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).