tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate

C24H28ClF3N6O3 — CID 11671095

IUPACtert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate
SMILESC[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H28ClF3N6O3/c1-13-11-33(20-16(25)7-14(12-35)10-29-20)5-6-34(13)21-30-17-8-15(24(26,27)28)9-18(19(17)32-21)31-22(36)37-23(2,3)4/h7-10,13,35H,5-6,11-12H2,1-4H3,(H,30,32)(H,31,36)/t13-/m1/s1
InChIKeySPIMJNQRNKJTCD-CYBMUJFWSA-N
MW540.97 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate

tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate (PubChem CID 11671095) has the molecular formula C24H28ClF3N6O3 and a molecular weight of 540.97 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate
PubChem CID11671095
Molecular FormulaC24H28ClF3N6O3
Molecular Weight540.97 g/mol
Exact Mass540.19
IUPAC Nametert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate
SMILESC[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H28ClF3N6O3/c1-13-11-33(20-16(25)7-14(12-35)10-29-20)5-6-34(13)21-30-17-8-15(24(26,27)28)9-18(19(17)32-21)31-22(36)37-23(2,3)4/h7-10,13,35H,5-6,11-12H2,1-4H3,(H,30,32)(H,31,36)/t13-/m1/s1
InChIKeySPIMJNQRNKJTCD-CYBMUJFWSA-N
XLogP5.18
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate (CID 11671095) is tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate?
The InChIKey is SPIMJNQRNKJTCD-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H28ClF3N6O3/c1-13-11-33(20-16(25)7-14(12-35)10-29-20)5-6-34(13)21-30-17-8-15(24(26,27)28)9-18(19(17)32-21)31-22(36)37-23(2,3)4/h7-10,13,35H,5-6,11-12H2,1-4H3,(H,30,32)(H,31,36)/t13-/m1/s1.
What are the key properties of tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate?
tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate has a molecular weight of 540.97 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]carbamate is sourced from PubChem (CID 11671095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).