(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C27H40F3N3O3 — CID 133080334

IUPAC(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C27H40F3N3O3/c1-3-20(2)23-24(34)31-14-6-18-36-17-5-4-11-26(25(35)32-23)12-15-33(16-13-26)19-21-7-9-22(10-8-21)27(28,29)30/h7-10,20,23H,3-6,11-19H2,1-2H3,(H,31,34)(H,32,35)/t20-,23-/m0/s1
InChIKeyJSPUIVZTYGVWNU-REWPJTCUSA-N
MW511.63 g/mol
LogP4.53
Rot. Bonds4

About (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 133080334) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID133080334
Molecular FormulaC27H40F3N3O3
Molecular Weight511.63 g/mol
Exact Mass511.30
IUPAC Name(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C27H40F3N3O3/c1-3-20(2)23-24(34)31-14-6-18-36-17-5-4-11-26(25(35)32-23)12-15-33(16-13-26)19-21-7-9-22(10-8-21)27(28,29)30/h7-10,20,23H,3-6,11-19H2,1-2H3,(H,31,34)(H,32,35)/t20-,23-/m0/s1
InChIKeyJSPUIVZTYGVWNU-REWPJTCUSA-N
XLogP4.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(9S)-9-[(2S)-butan-2-yl]-3-[(2-fluorophenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994104
(9S)-9-[(2S)-butan-2-yl]-3-(1,3-thiazol-2-ylmethyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994093
(9S)-9-[(2S)-butan-2-yl]-3-[(2-methoxyphenyl)methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994120
(9S)-9-[(2S)-butan-2-yl]-3-(1-ethylpiperidin-4-yl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 155994119
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(9S)-3-[(3,5-difluorophenyl)methyl]-9-(2-methylpropyl)-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073843
(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110073839
(3S,14S)-1'-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)spiro[12-oxa-1,4-diazabicyclo[12.3.0]heptadecane-6,4'-piperidine]-2,5-dione
CID 110072265
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
(9S,12S)-9,12-bis(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]-14-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110072202
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072188

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 133080334) is (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is JSPUIVZTYGVWNU-REWPJTCUSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-3-20(2)23-24(34)31-14-6-18-36-17-5-4-11-26(25(35)32-23)12-15-33(16-13-26)19-21-7-9-22(10-8-21)27(28,29)30/h7-10,20,23H,3-6,11-19H2,1-2H3,(H,31,34)(H,32,35)/t20-,23-/m0/s1.
What are the key properties of (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 511.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[(2S)-butan-2-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 133080334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).