[(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

C22H33F3N4O2 — CID 141462771

IUPAC[(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)N[C@@H]1CCC[C@]1(C)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H33F3N4O2/c1-13(2)16-8-7-14(3)10-17(16)31-20(30)28-18-6-5-9-21(18,4)29-19-26-11-15(12-27-19)22(23,24)25/h11-14,16-18H,5-10H2,1-4H3,(H,28,30)(H,26,27,29)/t14-,16?,17?,18-,21+/m1/s1
InChIKeyYDEZGLVFHUDZCC-SMBCBQIISA-N
MW442.53 g/mol
LogP5.41
Rot. Bonds5

About [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

[(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 141462771) has the molecular formula C22H33F3N4O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Name[(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID141462771
Molecular FormulaC22H33F3N4O2
Molecular Weight442.53 g/mol
Exact Mass442.26
IUPAC Name[(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)C1CC[C@@H](C)CC1OC(=O)N[C@@H]1CCC[C@]1(C)Nc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H33F3N4O2/c1-13(2)16-8-7-14(3)10-17(16)31-20(30)28-18-6-5-9-21(18,4)29-19-26-11-15(12-27-19)22(23,24)25/h11-14,16-18H,5-10H2,1-4H3,(H,28,30)(H,26,27,29)/t14-,16?,17?,18-,21+/m1/s1
InChIKeyYDEZGLVFHUDZCC-SMBCBQIISA-N
XLogP5.41
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 141462771) is [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is CC(C)C1CC[C@@H](C)CC1OC(=O)N[C@@H]1CCC[C@]1(C)Nc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is YDEZGLVFHUDZCC-SMBCBQIISA-N. The full InChI is InChI=1S/C22H33F3N4O2/c1-13(2)16-8-7-14(3)10-17(16)31-20(30)28-18-6-5-9-21(18,4)29-19-26-11-15(12-27-19)22(23,24)25/h11-14,16-18H,5-10H2,1-4H3,(H,28,30)(H,26,27,29)/t14-,16?,17?,18-,21+/m1/s1.
What are the key properties of [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 442.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 141462771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).