N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide

C26H43F2N5O2 — CID 90112096

IUPACN-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CCN2CCN(c3cc(CCOC(F)F)nc(C(C)(C)C)n3)[C@@H](C)C2)CC1
InChIInChI=1S/C26H43F2N5O2/c1-18-17-32(12-10-20-6-8-21(9-7-20)29-19(2)34)13-14-33(18)23-16-22(11-15-35-25(27)28)30-24(31-23)26(3,4)5/h16,18,20-21,25H,6-15,17H2,1-5H3,(H,29,34)/t18-,20?,21?/m0/s1
InChIKeyHCUTVDZHZQCOEV-PELRDEGISA-N
MW495.66 g/mol
LogP4.15
Rot. Bonds9

About N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide

N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 90112096) has the molecular formula C26H43F2N5O2 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID90112096
Molecular FormulaC26H43F2N5O2
Molecular Weight495.66 g/mol
Exact Mass495.34
IUPAC NameN-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CCN2CCN(c3cc(CCOC(F)F)nc(C(C)(C)C)n3)[C@@H](C)C2)CC1
InChIInChI=1S/C26H43F2N5O2/c1-18-17-32(12-10-20-6-8-21(9-7-20)29-19(2)34)13-14-33(18)23-16-22(11-15-35-25(27)28)30-24(31-23)26(3,4)5/h16,18,20-21,25H,6-15,17H2,1-5H3,(H,29,34)/t18-,20?,21?/m0/s1
InChIKeyHCUTVDZHZQCOEV-PELRDEGISA-N
XLogP4.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 90112096) is N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CCN2CCN(c3cc(CCOC(F)F)nc(C(C)(C)C)n3)[C@@H](C)C2)CC1.
What is the InChIKey of N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is HCUTVDZHZQCOEV-PELRDEGISA-N. The full InChI is InChI=1S/C26H43F2N5O2/c1-18-17-32(12-10-20-6-8-21(9-7-20)29-19(2)34)13-14-33(18)23-16-22(11-15-35-25(27)28)30-24(31-23)26(3,4)5/h16,18,20-21,25H,6-15,17H2,1-5H3,(H,29,34)/t18-,20?,21?/m0/s1.
What are the key properties of N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide?
N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 495.66 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 90112096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).