(2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide

C15H27F2N3O2 — CID 164638593

IUPAC(2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCC1CC(F)(F)C1
InChIInChI=1S/C15H27F2N3O2/c1-11-9-19(10-14(2,3)22)4-5-20(11)13(21)18-8-12-6-15(16,17)7-12/h11-12,22H,4-10H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyZOTHHYMIPKHIOT-NSHDSACASA-N
MW319.40 g/mol
LogP1.52
Rot. Bonds4

About (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide

(2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide (PubChem CID 164638593) has the molecular formula C15H27F2N3O2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
PubChem CID164638593
Molecular FormulaC15H27F2N3O2
Molecular Weight319.40 g/mol
Exact Mass319.21
IUPAC Name(2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCC1CC(F)(F)C1
InChIInChI=1S/C15H27F2N3O2/c1-11-9-19(10-14(2,3)22)4-5-20(11)13(21)18-8-12-6-15(16,17)7-12/h11-12,22H,4-10H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyZOTHHYMIPKHIOT-NSHDSACASA-N
XLogP1.52
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethylpiperidin-2-yl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 72108566
N-[2-[ethyl(propan-2-yl)amino]ethyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 75443029
3-methyl-N-(3-methylcyclobutyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 84595272
(3R)-N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971820
(3R)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 95971821
(3S)-N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 100579274
(3S)-N-[[(2S)-1-ethylpiperidin-2-yl]methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 100579281
4-hydroxy-N-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109890292
1-Tert-butyl-3-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethyl]urea
CID 109918856
N-[2-(diethylamino)ethyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109970820
4-hydroxy-N-pentan-3-yl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109970828
N-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 109970840

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide (CID 164638593) is (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide is C[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCC1CC(F)(F)C1.
What is the InChIKey of (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is ZOTHHYMIPKHIOT-NSHDSACASA-N. The full InChI is InChI=1S/C15H27F2N3O2/c1-11-9-19(10-14(2,3)22)4-5-20(11)13(21)18-8-12-6-15(16,17)7-12/h11-12,22H,4-10H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
(2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,3-difluorocyclobutyl)methyl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 164638593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).