N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C22H29F3N2O3 — CID 24859677

IUPACN-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(C3(CO)CC3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C22H29F3N2O3/c1-20(30,22(23,24)25)16-4-2-15(3-5-16)19(29)27(17-6-7-17)18-8-12-26(13-9-18)21(14-28)10-11-21/h2-5,17-18,28,30H,6-14H2,1H3/t20-/m0/s1
InChIKeyGSGNAQFKVHSBLX-FQEVSTJZSA-N
MW426.48 g/mol
LogP3.05
Rot. Bonds6

About N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 24859677) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID24859677
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC NameN-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(C3(CO)CC3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C22H29F3N2O3/c1-20(30,22(23,24)25)16-4-2-15(3-5-16)19(29)27(17-6-7-17)18-8-12-26(13-9-18)21(14-28)10-11-21/h2-5,17-18,28,30H,6-14H2,1H3/t20-/m0/s1
InChIKeyGSGNAQFKVHSBLX-FQEVSTJZSA-N
XLogP3.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 24859677) is N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCN(C3(CO)CC3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is GSGNAQFKVHSBLX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-20(30,22(23,24)25)16-4-2-15(3-5-16)19(29)27(17-6-7-17)18-8-12-26(13-9-18)21(14-28)10-11-21/h2-5,17-18,28,30H,6-14H2,1H3/t20-/m0/s1.
What are the key properties of N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[1-[1-(hydroxymethyl)cyclopropyl]piperidin-4-yl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 24859677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).