N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide

C27H40FN5O2S — CID 58997693

IUPACN-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CC[C@@H](CN(C)CC(C)(C)Cc2ccc(F)cc2)[C@H](NC(=O)Nc2nc(C)cs2)C1
InChIInChI=1S/C27H40FN5O2S/c1-18-16-36-26(29-18)31-25(35)30-24-13-23(33(6)19(2)34)12-9-21(24)15-32(5)17-27(3,4)14-20-7-10-22(28)11-8-20/h7-8,10-11,16,21,23-24H,9,12-15,17H2,1-6H3,(H2,29,30,31,35)/t21-,23+,24+/m0/s1
InChIKeyGXJGRBNLDUPZTG-QPTUXGOLSA-N
MW517.72 g/mol
LogP4.93
Rot. Bonds9

About N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide

N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide (PubChem CID 58997693) has the molecular formula C27H40FN5O2S and a molecular weight of 517.72 g/mol. Its IUPAC name is N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide
PubChem CID58997693
Molecular FormulaC27H40FN5O2S
Molecular Weight517.72 g/mol
Exact Mass517.29
IUPAC NameN-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1CC[C@@H](CN(C)CC(C)(C)Cc2ccc(F)cc2)[C@H](NC(=O)Nc2nc(C)cs2)C1
InChIInChI=1S/C27H40FN5O2S/c1-18-16-36-26(29-18)31-25(35)30-24-13-23(33(6)19(2)34)12-9-21(24)15-32(5)17-27(3,4)14-20-7-10-22(28)11-8-20/h7-8,10-11,16,21,23-24H,9,12-15,17H2,1-6H3,(H2,29,30,31,35)/t21-,23+,24+/m0/s1
InChIKeyGXJGRBNLDUPZTG-QPTUXGOLSA-N
XLogP4.93
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
The IUPAC name of N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide (CID 58997693) is N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide.
What is the SMILES notation for N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
The canonical SMILES for N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide is CC(=O)N(C)[C@@H]1CC[C@@H](CN(C)CC(C)(C)Cc2ccc(F)cc2)[C@H](NC(=O)Nc2nc(C)cs2)C1.
What is the InChIKey of N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
The InChIKey is GXJGRBNLDUPZTG-QPTUXGOLSA-N. The full InChI is InChI=1S/C27H40FN5O2S/c1-18-16-36-26(29-18)31-25(35)30-24-13-23(33(6)19(2)34)12-9-21(24)15-32(5)17-27(3,4)14-20-7-10-22(28)11-8-20/h7-8,10-11,16,21,23-24H,9,12-15,17H2,1-6H3,(H2,29,30,31,35)/t21-,23+,24+/m0/s1.
What are the key properties of N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide?
N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide has a molecular weight of 517.72 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,4S)-4-[[[3-(4-fluorophenyl)-2,2-dimethylpropyl]-methylamino]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 58997693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).