[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid

C16H29F3N2O2 — CID 67190894

IUPAC[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](C1CCCCC1)C(CNCC(F)(F)F)NC(=O)O
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)13(11-7-5-4-6-8-11)12(21-14(22)23)9-20-10-16(17,18)19/h11-13,20-21H,4-10H2,1-3H3,(H,22,23)/t12?,13-/m1/s1
InChIKeyRDIYERDXABQXDL-ZGTCLIOFSA-N
MW338.41 g/mol
LogP4.02
Rot. Bonds6

About [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid

[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid (PubChem CID 67190894) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid
PubChem CID67190894
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Name[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](C1CCCCC1)C(CNCC(F)(F)F)NC(=O)O
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)13(11-7-5-4-6-8-11)12(21-14(22)23)9-20-10-16(17,18)19/h11-13,20-21H,4-10H2,1-3H3,(H,22,23)/t12?,13-/m1/s1
InChIKeyRDIYERDXABQXDL-ZGTCLIOFSA-N
XLogP4.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid?
The IUPAC name of [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid (CID 67190894) is [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid is CC(C)(C)[C@H](C1CCCCC1)C(CNCC(F)(F)F)NC(=O)O.
What is the InChIKey of [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid?
The InChIKey is RDIYERDXABQXDL-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-15(2,3)13(11-7-5-4-6-8-11)12(21-14(22)23)9-20-10-16(17,18)19/h11-13,20-21H,4-10H2,1-3H3,(H,22,23)/t12?,13-/m1/s1.
What are the key properties of [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid?
[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid has a molecular weight of 338.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid is sourced from PubChem (CID 67190894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).