(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile

C27H30F3N3O2 — CID 71003129

IUPAC(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile
SMILESCc1cc(C(C)OC[C@@]2(c3ccccc3)CC[C@](C#N)(N3CCCC3=O)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N3O2/c1-19-13-21(15-23(14-19)27(28,29)30)20(2)35-18-26(22-7-4-3-5-8-22)11-10-25(16-31,17-32-26)33-12-6-9-24(33)34/h3-5,7-8,13-15,20,32H,6,9-12,17-18H2,1-2H3/t20?,25-,26-/m1/s1
InChIKeyUQFHEYHOUCFMHF-TWAOCZIPSA-N
MW485.55 g/mol
LogP5.26
Rot. Bonds6

About (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile

(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile (PubChem CID 71003129) has the molecular formula C27H30F3N3O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile
PubChem CID71003129
Molecular FormulaC27H30F3N3O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile
SMILESCc1cc(C(C)OC[C@@]2(c3ccccc3)CC[C@](C#N)(N3CCCC3=O)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F3N3O2/c1-19-13-21(15-23(14-19)27(28,29)30)20(2)35-18-26(22-7-4-3-5-8-22)11-10-25(16-31,17-32-26)33-12-6-9-24(33)34/h3-5,7-8,13-15,20,32H,6,9-12,17-18H2,1-2H3/t20?,25-,26-/m1/s1
InChIKeyUQFHEYHOUCFMHF-TWAOCZIPSA-N
XLogP5.26
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)-6-phenylpiperidine-3-carbonitrile
CID 126545187
(3R,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxamide
CID 58723334
(6R,9S)-9-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-9-phenyl-1,8-diazaspiro[5.5]undecan-2-one
CID 10311483
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 88895985
benzyl (5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 91413202
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-7-azaspiro[4.5]decan-3-one;hydrate
CID 169429848
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-6-phenylpiperidine-3-carboxylic acid
CID 89394301
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-2,7-diazaspiro[4.5]decan-3-one
CID 58633891
(3R,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-(1,2,4-triazol-4-yl)piperidine-3-carboxylic acid
CID 89216973
(8S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-4-methyl-8-phenyl-3-oxa-1,9-diazaspiro[4.5]decan-2-one
CID 88969475

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile?
The IUPAC name of (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile (CID 71003129) is (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile?
The canonical SMILES for (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile is Cc1cc(C(C)OC[C@@]2(c3ccccc3)CC[C@](C#N)(N3CCCC3=O)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile?
The InChIKey is UQFHEYHOUCFMHF-TWAOCZIPSA-N. The full InChI is InChI=1S/C27H30F3N3O2/c1-19-13-21(15-23(14-19)27(28,29)30)20(2)35-18-26(22-7-4-3-5-8-22)11-10-25(16-31,17-32-26)33-12-6-9-24(33)34/h3-5,7-8,13-15,20,32H,6,9-12,17-18H2,1-2H3/t20?,25-,26-/m1/s1.
What are the key properties of (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile?
(3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile has a molecular weight of 485.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxymethyl]-3-(2-oxopyrrolidin-1-yl)-6-phenylpiperidine-3-carbonitrile is sourced from PubChem (CID 71003129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).