4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine

C30H39ClF3N7S — CID 169172484

IUPAC4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine
SMILESC=C/C=C(C=C)\C=C(/C)NC(=C)C(N)CCN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C16H16ClF3N4S.C14H23N3/c17-14-9-11(16(18,19)20)10-15(22-14)23-5-7-24(8-6-23)25-13-3-1-12(21)2-4-13;1-5-7-13(6-2)10-11(3)17-12(4)14(16)8-9-15/h1-4,9-10H,5-8,21H2;5-7,10,14,17H,1-2,4,8-9,15-16H2,3H3/b;11-10+,13-7-
InChIKeyLBTOQGJKFQSOMR-XEKNGUISSA-N
MW622.21 g/mol
LogP6.13
Rot. Bonds11

About 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine (PubChem CID 169172484) has the molecular formula C30H39ClF3N7S and a molecular weight of 622.21 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine.

Molecular Properties

Compound Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine
PubChem CID169172484
Molecular FormulaC30H39ClF3N7S
Molecular Weight622.21 g/mol
Exact Mass621.26
IUPAC Name4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine
SMILESC=C/C=C(C=C)\C=C(/C)NC(=C)C(N)CCN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
InChIInChI=1S/C16H16ClF3N4S.C14H23N3/c17-14-9-11(16(18,19)20)10-15(22-14)23-5-7-24(8-6-23)25-13-3-1-12(21)2-4-13;1-5-7-13(6-2)10-11(3)17-12(4)14(16)8-9-15/h1-4,9-10H,5-8,21H2;5-7,10,14,17H,1-2,4,8-9,15-16H2,3H3/b;11-10+,13-7-
InChIKeyLBTOQGJKFQSOMR-XEKNGUISSA-N
XLogP6.13
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine?
The IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine (CID 169172484) is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine.
What is the SMILES notation for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine?
The canonical SMILES for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine is C=C/C=C(C=C)\C=C(/C)NC(=C)C(N)CCN.Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine?
The InChIKey is LBTOQGJKFQSOMR-XEKNGUISSA-N. The full InChI is InChI=1S/C16H16ClF3N4S.C14H23N3/c17-14-9-11(16(18,19)20)10-15(22-14)23-5-7-24(8-6-23)25-13-3-1-12(21)2-4-13;1-5-7-13(6-2)10-11(3)17-12(4)14(16)8-9-15/h1-4,9-10H,5-8,21H2;5-7,10,14,17H,1-2,4,8-9,15-16H2,3H3/b;11-10+,13-7-.
What are the key properties of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine?
4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine has a molecular weight of 622.21 g/mol, XLogP of 6.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanylaniline;4-N-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-2-yl]pent-4-ene-1,3,4-triamine is sourced from PubChem (CID 169172484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).