N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C22H30F3NO3 — CID 44564833

IUPACN-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCC(C)C1(O)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C22H30F3NO3/c1-14(2)21(29)12-10-18(11-13-21)26(17-8-9-17)19(27)15-4-6-16(7-5-15)20(3,28)22(23,24)25/h4-7,14,17-18,28-29H,8-13H2,1-3H3/t18?,20-,21?/m0/s1
InChIKeyFRTCCDLOIBDORK-CKHPTIKVSA-N
MW413.48 g/mol
LogP4.39
Rot. Bonds5

About N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 44564833) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID44564833
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC NameN-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCC(C)C1(O)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C22H30F3NO3/c1-14(2)21(29)12-10-18(11-13-21)26(17-8-9-17)19(27)15-4-6-16(7-5-15)20(3,28)22(23,24)25/h4-7,14,17-18,28-29H,8-13H2,1-3H3/t18?,20-,21?/m0/s1
InChIKeyFRTCCDLOIBDORK-CKHPTIKVSA-N
XLogP4.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 44564833) is N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is CC(C)C1(O)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is FRTCCDLOIBDORK-CKHPTIKVSA-N. The full InChI is InChI=1S/C22H30F3NO3/c1-14(2)21(29)12-10-18(11-13-21)26(17-8-9-17)19(27)15-4-6-16(7-5-15)20(3,28)22(23,24)25/h4-7,14,17-18,28-29H,8-13H2,1-3H3/t18?,20-,21?/m0/s1.
What are the key properties of N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 413.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(4-hydroxy-4-propan-2-ylcyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 44564833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).