(3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

C23H24F3N5O2 — CID 10004377

IUPAC(3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC2(CCCNC2c2ccccc2)C1
InChIInChI=1S/C23H24F3N5O2/c1-32-19-9-8-17(31-21(23(24,25)26)28-29-30-31)12-18(19)16-13-22(33-14-16)10-5-11-27-20(22)15-6-3-2-4-7-15/h2-4,6-9,12,16,20,27H,5,10-11,13-14H2,1H3/t16-,20?,22?/m1/s1
InChIKeyMIDMGQDYUATQRC-MIJUQJRQSA-N
MW459.47 g/mol
LogP4.06
Rot. Bonds4

About (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane

(3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 10004377) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID10004377
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name(3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC2(CCCNC2c2ccccc2)C1
InChIInChI=1S/C23H24F3N5O2/c1-32-19-9-8-17(31-21(23(24,25)26)28-29-30-31)12-18(19)16-13-22(33-14-16)10-5-11-27-20(22)15-6-3-2-4-7-15/h2-4,6-9,12,16,20,27H,5,10-11,13-14H2,1H3/t16-,20?,22?/m1/s1
InChIKeyMIDMGQDYUATQRC-MIJUQJRQSA-N
XLogP4.06
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(18F)Spa-RQ
CID 6914513
(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
N-{2-[(3R,4S)-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenylpiperidin-1-yl]-2-oxoethyl}acetamide
CID 11852872
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
CID 57399171
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400916
N-[2-[(3R,4R)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 57402691
(3S,5S,10S)-5-(4-Fluoro-phenyl)-10-[2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)-phenyl]-1,8-dioxa-4-aza-spiro[5.5]undecane
CID 44318589
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 57390402
N-[3-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 57390404

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane (CID 10004377) is (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1COC2(CCCNC2c2ccccc2)C1.
What is the InChIKey of (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is MIDMGQDYUATQRC-MIJUQJRQSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-32-19-9-8-17(31-21(23(24,25)26)28-29-30-31)12-18(19)16-13-22(33-14-16)10-5-11-27-20(22)15-6-3-2-4-7-15/h2-4,6-9,12,16,20,27H,5,10-11,13-14H2,1H3/t16-,20?,22?/m1/s1.
What are the key properties of (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane?
(3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 459.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 10004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).