(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine

C23H35F3N2O — CID 171771106

IUPAC(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine
SMILESCN([C@H]1CCOC1)[C@]1(CCc2cccc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1
InChIInChI=1S/C23H35F3N2O/c1-21(2,3)28-13-6-11-22(17-28,27(4)20-10-14-29-16-20)12-9-18-7-5-8-19(15-18)23(24,25)26/h5,7-8,15,20H,6,9-14,16-17H2,1-4H3/t20-,22-/m0/s1
InChIKeyVCTQRKVIHUOUIJ-UNMCSNQZSA-N
MW412.54 g/mol
LogP4.99
Rot. Bonds5

About (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine

(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine (PubChem CID 171771106) has the molecular formula C23H35F3N2O and a molecular weight of 412.54 g/mol. Its IUPAC name is (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine
PubChem CID171771106
Molecular FormulaC23H35F3N2O
Molecular Weight412.54 g/mol
Exact Mass412.27
IUPAC Name(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine
SMILESCN([C@H]1CCOC1)[C@]1(CCc2cccc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1
InChIInChI=1S/C23H35F3N2O/c1-21(2,3)28-13-6-11-22(17-28,27(4)20-10-14-29-16-20)12-9-18-7-5-8-19(15-18)23(24,25)26/h5,7-8,15,20H,6,9-14,16-17H2,1-4H3/t20-,22-/m0/s1
InChIKeyVCTQRKVIHUOUIJ-UNMCSNQZSA-N
XLogP4.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine?
The IUPAC name of (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine (CID 171771106) is (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine?
The canonical SMILES for (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine is CN([C@H]1CCOC1)[C@]1(CCc2cccc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1.
What is the InChIKey of (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine?
The InChIKey is VCTQRKVIHUOUIJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H35F3N2O/c1-21(2,3)28-13-6-11-22(17-28,27(4)20-10-14-29-16-20)12-9-18-7-5-8-19(15-18)23(24,25)26/h5,7-8,15,20H,6,9-14,16-17H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine?
(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine has a molecular weight of 412.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine is sourced from PubChem (CID 171771106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).