(1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide

C27H40F3N3O3S — CID 121309066

IUPAC(1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)[C@H]1c2ccc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H40F3N3O3S/c1-18(2)25-24-9-6-21(26(34)31-15-19-10-12-33(13-11-19)37(3,35)36)14-22(24)17-32(25)16-20-4-7-23(8-5-20)27(28,29)30/h6,9,14,18-20,23,25H,4-5,7-8,10-13,15-17H2,1-3H3,(H,31,34)/t20?,23?,25-/m0/s1
InChIKeyQIOOWUSFGDIFBB-QNAFOZIXSA-N
MW543.70 g/mol
LogP4.97
Rot. Bonds7

About (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide

(1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121309066) has the molecular formula C27H40F3N3O3S and a molecular weight of 543.70 g/mol. Its IUPAC name is (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID121309066
Molecular FormulaC27H40F3N3O3S
Molecular Weight543.70 g/mol
Exact Mass543.27
IUPAC Name(1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)[C@H]1c2ccc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H40F3N3O3S/c1-18(2)25-24-9-6-21(26(34)31-15-19-10-12-33(13-11-19)37(3,35)36)14-22(24)17-32(25)16-20-4-7-23(8-5-20)27(28,29)30/h6,9,14,18-20,23,25H,4-5,7-8,10-13,15-17H2,1-3H3,(H,31,34)/t20?,23?,25-/m0/s1
InChIKeyQIOOWUSFGDIFBB-QNAFOZIXSA-N
XLogP4.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide (CID 121309066) is (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide is CC(C)[C@H]1c2ccc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)cc2CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is QIOOWUSFGDIFBB-QNAFOZIXSA-N. The full InChI is InChI=1S/C27H40F3N3O3S/c1-18(2)25-24-9-6-21(26(34)31-15-19-10-12-33(13-11-19)37(3,35)36)14-22(24)17-32(25)16-20-4-7-23(8-5-20)27(28,29)30/h6,9,14,18-20,23,25H,4-5,7-8,10-13,15-17H2,1-3H3,(H,31,34)/t20?,23?,25-/m0/s1.
What are the key properties of (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide?
(1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 543.70 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121309066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).