(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

C28H32F7N3O3S — CID 15981405

IUPAC(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCS(=O)(=O)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F7N3O3S/c1-17-12-22(29)4-5-24(17)25-16-23(37-8-10-42(40,41)11-9-37)6-7-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,23,25H,6-11,16H2,1-3H3/t18-,23+,25-/m1/s1
InChIKeySNISKBWFEDZCBG-FMNCTDSISA-N
MW623.64 g/mol
LogP6.22
Rot. Bonds4

About (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 15981405) has the molecular formula C28H32F7N3O3S and a molecular weight of 623.64 g/mol. Its IUPAC name is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
PubChem CID15981405
Molecular FormulaC28H32F7N3O3S
Molecular Weight623.64 g/mol
Exact Mass623.21
IUPAC Name(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](N2CCS(=O)(=O)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F7N3O3S/c1-17-12-22(29)4-5-24(17)25-16-23(37-8-10-42(40,41)11-9-37)6-7-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,23,25H,6-11,16H2,1-3H3/t18-,23+,25-/m1/s1
InChIKeySNISKBWFEDZCBG-FMNCTDSISA-N
XLogP6.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide with MolForge

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Related Compounds

Casopitant
CID 9917021
Casopitant Mesylate
CID 11686295
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002993
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003055
(R)-Casopitant
CID 51003178
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 73265452
4-(4-acetylpiperazin-1-yl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10232719
3-[(4-Fluorophenyl)methyl]-2,2-dioxo-1,6,7,11b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoquinolin-4-one
CID 60158381
CID 118753491
CID 118753491
4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10188953

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 15981405) is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCS(=O)(=O)CC2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
The InChIKey is SNISKBWFEDZCBG-FMNCTDSISA-N. The full InChI is InChI=1S/C28H32F7N3O3S/c1-17-12-22(29)4-5-24(17)25-16-23(37-8-10-42(40,41)11-9-37)6-7-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h4-5,12-15,18,23,25H,6-11,16H2,1-3H3/t18-,23+,25-/m1/s1.
What are the key properties of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 623.64 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 15981405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).