N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine

C27H49F3N4 — CID 145012092

IUPACN-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine
SMILESCC(C)(C)C1CCCCC1CNC1NCNC(N2CCC[C@@H]2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C27H49F3N4/c1-26(2,3)21-9-6-5-8-19(21)16-31-24-23(28)25(33-17-32-24)34-15-7-10-22(34)18-11-13-20(14-12-18)27(4,29)30/h18-25,31-33H,5-17H2,1-4H3/t18?,19?,20?,21?,22-,23?,24?,25?/m1/s1
InChIKeyJYAMQWLPKDMTNJ-HZCHNSRUSA-N
MW486.71 g/mol
LogP5.50
Rot. Bonds6

About N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine

N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine (PubChem CID 145012092) has the molecular formula C27H49F3N4 and a molecular weight of 486.71 g/mol. Its IUPAC name is N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine.

Molecular Properties

Compound NameN-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine
PubChem CID145012092
Molecular FormulaC27H49F3N4
Molecular Weight486.71 g/mol
Exact Mass486.39
IUPAC NameN-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine
SMILESCC(C)(C)C1CCCCC1CNC1NCNC(N2CCC[C@@H]2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C27H49F3N4/c1-26(2,3)21-9-6-5-8-19(21)16-31-24-23(28)25(33-17-32-24)34-15-7-10-22(34)18-11-13-20(14-12-18)27(4,29)30/h18-25,31-33H,5-17H2,1-4H3/t18?,19?,20?,21?,22-,23?,24?,25?/m1/s1
InChIKeyJYAMQWLPKDMTNJ-HZCHNSRUSA-N
XLogP5.50
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine?
The IUPAC name of N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine (CID 145012092) is N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine.
What is the SMILES notation for N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine?
The canonical SMILES for N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine is CC(C)(C)C1CCCCC1CNC1NCNC(N2CCC[C@@H]2C2CCC(C(C)(F)F)CC2)C1F.
What is the InChIKey of N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine?
The InChIKey is JYAMQWLPKDMTNJ-HZCHNSRUSA-N. The full InChI is InChI=1S/C27H49F3N4/c1-26(2,3)21-9-6-5-8-19(21)16-31-24-23(28)25(33-17-32-24)34-15-7-10-22(34)18-11-13-20(14-12-18)27(4,29)30/h18-25,31-33H,5-17H2,1-4H3/t18?,19?,20?,21?,22-,23?,24?,25?/m1/s1.
What are the key properties of N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine?
N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine has a molecular weight of 486.71 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine is sourced from PubChem (CID 145012092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).